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

C35H44F6N6O5 — CID 154618490

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[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)C2CCC(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C35H44F6N6O5/c1-5-27(48)44-29(32(50)47-16-14-46(3)15-17-47)20(2)22-8-12-26(25(36)18-22)43-31(49)30(21-6-9-23(10-7-21)35(39,40)41)45-33(51)34(37,38)24-11-13-28(52-4)42-19-24/h8,11-13,18-21,23,29-30H,5-7,9-10,14-17H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t20-,21?,23?,29+,30-/m0/s1
InChIKeyJAOIUJNTSWMIIY-DRLJDFOHSA-N
MW742.76 g/mol
LogP4.59
Rot. Bonds12

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[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-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 154618490) has the molecular formula C35H44F6N6O5 and a molecular weight of 742.76 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[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-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID154618490
Molecular FormulaC35H44F6N6O5
Molecular Weight742.76 g/mol
Exact Mass742.33
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[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)C2CCC(C(F)(F)F)CC2)c(F)c1
InChIInChI=1S/C35H44F6N6O5/c1-5-27(48)44-29(32(50)47-16-14-46(3)15-17-47)20(2)22-8-12-26(25(36)18-22)43-31(49)30(21-6-9-23(10-7-21)35(39,40)41)45-33(51)34(37,38)24-11-13-28(52-4)42-19-24/h8,11-13,18-21,23,29-30H,5-7,9-10,14-17H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t20-,21?,23?,29+,30-/m0/s1
InChIKeyJAOIUJNTSWMIIY-DRLJDFOHSA-N
XLogP4.59
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500742.76
LogP ≤ 54.59
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-[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-[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-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 154618490) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-[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-[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-[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)C2CCC(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-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is JAOIUJNTSWMIIY-DRLJDFOHSA-N. The full InChI is InChI=1S/C35H44F6N6O5/c1-5-27(48)44-29(32(50)47-16-14-46(3)15-17-47)20(2)22-8-12-26(25(36)18-22)43-31(49)30(21-6-9-23(10-7-21)35(39,40)41)45-33(51)34(37,38)24-11-13-28(52-4)42-19-24/h8,11-13,18-21,23,29-30H,5-7,9-10,14-17H2,1-4H3,(H,43,49)(H,44,48)(H,45,51)/t20-,21?,23?,29+,30-/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-[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-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 742.76 g/mol, XLogP of 4.59, 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-[4-(trifluoromethyl)cyclohexyl]acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 154618490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).