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

C35H47F3N6O5 — CID 154677346

IUPACN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)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)CC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5/c1-6-28(45)41-30(33(47)44-17-15-43(4)16-18-44)22(3)24-11-13-27(26(36)19-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-12-14-29(49-5)39-20-25/h11-14,19-23,30-31H,6-10,15-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,48)/t21?,22-,23?,30+,31-/m0/s1
InChIKeyXUNKHRGZBPMQDO-WYQRAKMMSA-N
MW688.79 g/mol
LogP4.04
Rot. Bonds12

About N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)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-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (PubChem CID 154677346) has the molecular formula C35H47F3N6O5 and a molecular weight of 688.79 g/mol. Its IUPAC name is N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)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-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide
PubChem CID154677346
Molecular FormulaC35H47F3N6O5
Molecular Weight688.79 g/mol
Exact Mass688.36
IUPAC NameN-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)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)CC2)c(F)c1
InChIInChI=1S/C35H47F3N6O5/c1-6-28(45)41-30(33(47)44-17-15-43(4)16-18-44)22(3)24-11-13-27(26(36)19-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-12-14-29(49-5)39-20-25/h11-14,19-23,30-31H,6-10,15-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,48)/t21?,22-,23?,30+,31-/m0/s1
InChIKeyXUNKHRGZBPMQDO-WYQRAKMMSA-N
XLogP4.04
TPSA132.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.79
LogP ≤ 54.04
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-methylcyclohexyl)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-methylcyclohexyl)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-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide (CID 154677346) is N-[(2R,3S)-3-[4-[[(2S)-2-[[2,2-difluoro-2-(6-methoxy-3-pyridinyl)acetyl]amino]-2-(4-methylcyclohexyl)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-methylcyclohexyl)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-methylcyclohexyl)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)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-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide?
The InChIKey is XUNKHRGZBPMQDO-WYQRAKMMSA-N. The full InChI is InChI=1S/C35H47F3N6O5/c1-6-28(45)41-30(33(47)44-17-15-43(4)16-18-44)22(3)24-11-13-27(26(36)19-24)40-32(46)31(23-9-7-21(2)8-10-23)42-34(48)35(37,38)25-12-14-29(49-5)39-20-25/h11-14,19-23,30-31H,6-10,15-18H2,1-5H3,(H,40,46)(H,41,45)(H,42,48)/t21?,22-,23?,30+,31-/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-methylcyclohexyl)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-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide has a molecular weight of 688.79 g/mol, XLogP of 4.04, 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-methylcyclohexyl)acetyl]amino]-3-fluorophenyl]-1-(4-methylpiperazin-1-yl)-1-oxobutan-2-yl]propanamide is sourced from PubChem (CID 154677346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).