N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

C132H170F12N22O18 — CID 167645395

IUPACN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)cc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccnc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H44F3N5O5.C33H43F3N6O5.C33H42F3N5O4.C32H41F3N6O4/c1-4-29(43)38-28(32(45)42-18-16-41(2)17-19-42)21-22-10-15-27(26(35)20-22)39-31(44)30(23-8-6-5-7-9-23)40-33(46)34(36,37)24-11-13-25(47-3)14-12-24;1-4-27(43)38-26(31(45)42-16-14-41(2)15-17-42)19-21-10-12-25(24(34)18-21)39-30(44)29(22-8-6-5-7-9-22)40-32(46)33(35,36)23-11-13-28(47-3)37-20-23;1-3-28(42)37-27(31(44)41-18-16-40(2)17-19-41)21-22-14-15-26(25(34)20-22)38-30(43)29(23-10-6-4-7-11-23)39-32(45)33(35,36)24-12-8-5-9-13-24;1-3-27(42)37-26(30(44)41-16-14-40(2)15-17-41)19-21-11-12-25(24(33)18-21)38-29(43)28(22-8-5-4-6-9-22)39-31(45)32(34,35)23-10-7-13-36-20-23/h10-15,20,23,28,30H,4-9,16-19,21H2,1-3H3,(H,38,43)(H,39,44)(H,40,46);10-13,18,20,22,26,29H,4-9,14-17,19H2,1-3H3,(H,38,43)(H,39,44)(H,40,46);5,8-9,12-15,20,23,27,29H,3-4,6-7,10-11,16-19,21H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);7,10-13,18,20,22,26,28H,3-6,8-9,14-17,19H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)/t28-,30+;26-,29+;27-,29+;26-,28+/m1111/s1
InChIKeyPUJDHQUTEKYCML-CGGAROAMSA-N
MW2580.92 g/mol
LogP14.14
Rot. Bonds46

About N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide

N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (PubChem CID 167645395) has the molecular formula C132H170F12N22O18 and a molecular weight of 2580.92 g/mol. Its IUPAC name is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
PubChem CID167645395
Molecular FormulaC132H170F12N22O18
Molecular Weight2580.92 g/mol
Exact Mass2579.29
IUPAC NameN-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
SMILESCCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)cc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccnc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1
InChIInChI=1S/C34H44F3N5O5.C33H43F3N6O5.C33H42F3N5O4.C32H41F3N6O4/c1-4-29(43)38-28(32(45)42-18-16-41(2)17-19-42)21-22-10-15-27(26(35)20-22)39-31(44)30(23-8-6-5-7-9-23)40-33(46)34(36,37)24-11-13-25(47-3)14-12-24;1-4-27(43)38-26(31(45)42-16-14-41(2)15-17-42)19-21-10-12-25(24(34)18-21)39-30(44)29(22-8-6-5-7-9-22)40-32(46)33(35,36)23-11-13-28(47-3)37-20-23;1-3-28(42)37-27(31(44)41-18-16-40(2)17-19-41)21-22-14-15-26(25(34)20-22)38-30(43)29(23-10-6-4-7-11-23)39-32(45)33(35,36)24-12-8-5-9-13-24;1-3-27(42)37-26(30(44)41-16-14-40(2)15-17-41)19-21-11-12-25(24(33)18-21)38-29(43)28(22-8-5-4-6-9-22)39-31(45)32(34,35)23-10-7-13-36-20-23/h10-15,20,23,28,30H,4-9,16-19,21H2,1-3H3,(H,38,43)(H,39,44)(H,40,46);10-13,18,20,22,26,29H,4-9,14-17,19H2,1-3H3,(H,38,43)(H,39,44)(H,40,46);5,8-9,12-15,20,23,27,29H,3-4,6-7,10-11,16-19,21H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);7,10-13,18,20,22,26,28H,3-6,8-9,14-17,19H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)/t28-,30+;26-,29+;27-,29+;26-,28+/m1111/s1
InChIKeyPUJDHQUTEKYCML-CGGAROAMSA-N
XLogP14.14
TPSA487.64 Ų
H-Bond Donors12
H-Bond Acceptors24
Rotatable Bonds46
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002580.92
LogP ≤ 514.14
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1024

Analyze N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide with MolForge

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Related Compounds

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(9S,12S)-4-methoxy-10-methyl-11-oxo-12-(pyridin-4-ylmethylamino)-N-[[4-(trifluoromethoxy)phenyl]methyl]-2,10-diazatricyclo[12.2.2.13,7]nonadeca-1(16),3,5,7(19),14,17-hexaene-9-carboxamide
CID 134809541
(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[piperidin-4-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 58941107
(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[(1-piperidin-4-yl-1-pyridin-3-ylethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 69512084
N-[(3R,4R)-3-fluoro-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]-6-[4-(4-morpholin-4-ylbenzoyl)piperidine-1-carbonyl]pyridine-3-carboxamide
CID 117796125
[4-[1-[4-(4-methylpiperazin-1-yl)phenyl]ethenyl]piperidin-1-yl]-[5-[C-methyl-N-[1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]carbonimidoyl]-2-pyridinyl]methanone
CID 123372631
5-[1-[4-(4-fluorobenzoyl)piperidin-1-yl]prop-1-enyl]-N-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]pyridine-2-carboxamide
CID 123789965
CID 137423739
CID 137423739
CID 137423936
CID 137423936
(3S,6S)-1-[(4-phenoxyphenyl)methyl]-6-[[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2,5-dione
CID 140054368
N-[(2R,3S)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
CID 154618067
N-[(2R)-3-[4-[[(2S)-2-(4,4-difluorocyclohexyl)-2-[[2,2-difluoro-2-(6-methoxypyridin-3-yl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide
CID 154618091

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The IUPAC name of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide (CID 167645395) is N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)cc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccccc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.CCC(=O)N[C@H](Cc1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2cccnc2)C2CCCCC2)c(F)c1)C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
The InChIKey is PUJDHQUTEKYCML-CGGAROAMSA-N. The full InChI is InChI=1S/C34H44F3N5O5.C33H43F3N6O5.C33H42F3N5O4.C32H41F3N6O4/c1-4-29(43)38-28(32(45)42-18-16-41(2)17-19-42)21-22-10-15-27(26(35)20-22)39-31(44)30(23-8-6-5-7-9-23)40-33(46)34(36,37)24-11-13-25(47-3)14-12-24;1-4-27(43)38-26(31(45)42-16-14-41(2)15-17-42)19-21-10-12-25(24(34)18-21)39-30(44)29(22-8-6-5-7-9-22)40-32(46)33(35,36)23-11-13-28(47-3)37-20-23;1-3-28(42)37-27(31(44)41-18-16-40(2)17-19-41)21-22-14-15-26(25(34)20-22)38-30(43)29(23-10-6-4-7-11-23)39-32(45)33(35,36)24-12-8-5-9-13-24;1-3-27(42)37-26(30(44)41-16-14-40(2)15-17-41)19-21-11-12-25(24(33)18-21)38-29(43)28(22-8-5-4-6-9-22)39-31(45)32(34,35)23-10-7-13-36-20-23/h10-15,20,23,28,30H,4-9,16-19,21H2,1-3H3,(H,38,43)(H,39,44)(H,40,46);10-13,18,20,22,26,29H,4-9,14-17,19H2,1-3H3,(H,38,43)(H,39,44)(H,40,46);5,8-9,12-15,20,23,27,29H,3-4,6-7,10-11,16-19,21H2,1-2H3,(H,37,42)(H,38,43)(H,39,45);7,10-13,18,20,22,26,28H,3-6,8-9,14-17,19H2,1-2H3,(H,37,42)(H,38,43)(H,39,45)/t28-,30+;26-,29+;27-,29+;26-,28+/m1111/s1.
What are the key properties of N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide?
N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide has a molecular weight of 2580.92 g/mol, XLogP of 14.14, 46 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(4-methoxyphenyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-phenylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide;N-[(2R)-3-[4-[[(2S)-2-cyclohexyl-2-[(2,2-difluoro-2-pyridin-3-ylacetyl)amino]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 167645395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).