N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

C36H46F6N6O5 — CID 154677549

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2(C)CCC(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C36H46F6N6O5/c1-6-27(49)45-29(32(51)48-17-15-47(4)16-18-48)21(2)22-7-9-26(25(37)19-22)44-31(50)30(34(3)13-11-23(12-14-34)36(40,41)42)46-33(52)35(38,39)24-8-10-28(53-5)43-20-24/h7-10,19-21,23,29-30H,6,11-18H2,1-5H3,(H,44,50)(H,45,49)(H,46,52)/t21-,23?,29+,30+,34?/m0/s1
InChIKeyODDNNLIDUAGAIC-MFYSYANNSA-N
MW756.79 g/mol
LogP4.98
Rot. Bonds12

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide

N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 154677549) has the molecular formula C36H46F6N6O5 and a molecular weight of 756.79 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID154677549
Molecular FormulaC36H46F6N6O5
Molecular Weight756.79 g/mol
Exact Mass756.34
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
SMILESCCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2(C)CCC(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C36H46F6N6O5/c1-6-27(49)45-29(32(51)48-17-15-47(4)16-18-48)21(2)22-7-9-26(25(37)19-22)44-31(50)30(34(3)13-11-23(12-14-34)36(40,41)42)46-33(52)35(38,39)24-8-10-28(53-5)43-20-24/h7-10,19-21,23,29-30H,6,11-18H2,1-5H3,(H,44,50)(H,45,49)(H,46,52)/t21-,23?,29+,30+,34?/m0/s1
InChIKeyODDNNLIDUAGAIC-MFYSYANNSA-N
XLogP4.98
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500756.79
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The IUPAC name of N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 154677549) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide.
What is the SMILES notation for N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The canonical SMILES for N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is CCC(=O)N[C@@H](C(=O)N1CCN(C)CC1)[C@@H](C)c1ccc(NC(=O)[C@@H](NC(=O)C(F)(F)c2ccc(OC)nc2)C2(C)CCC(C(F)(F)F)CC2)c(F)c1.
What is the InChIKey of N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is ODDNNLIDUAGAIC-MFYSYANNSA-N. The full InChI is InChI=1S/C36H46F6N6O5/c1-6-27(49)45-29(32(51)48-17-15-47(4)16-18-48)21(2)22-7-9-26(25(37)19-22)44-31(50)30(34(3)13-11-23(12-14-34)36(40,41)42)46-33(52)35(38,39)24-8-10-28(53-5)43-20-24/h7-10,19-21,23,29-30H,6,11-18H2,1-5H3,(H,44,50)(H,45,49)(H,46,52)/t21-,23?,29+,30+,34?/m0/s1.
What are the key properties of N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 756.79 g/mol, XLogP of 4.98, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[1-methyl-4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 154677549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).