4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

C31H34ClF2N5O4 — CID 169319079

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C31H34ClF2N5O4/c1-17-14-38(15-18(2)37(17)3)26-12-22(43-5)13-27(35-26)39-16-23(28-24(33)10-21(42-4)11-25(28)34)29(31(39)41)36-30(40)19-6-8-20(32)9-7-19/h6-13,17-18,23,29H,14-16H2,1-5H3,(H,36,40)/t17-,18+,23-,29-/m0/s1
InChIKeyOGMUMRLMDMJQTA-UVBOYRCISA-N
MW614.09 g/mol
LogP4.49
Rot. Bonds7

About 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (PubChem CID 169319079) has the molecular formula C31H34ClF2N5O4 and a molecular weight of 614.09 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
PubChem CID169319079
Molecular FormulaC31H34ClF2N5O4
Molecular Weight614.09 g/mol
Exact Mass613.23
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide
SMILESCOc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)c1
InChIInChI=1S/C31H34ClF2N5O4/c1-17-14-38(15-18(2)37(17)3)26-12-22(43-5)13-27(35-26)39-16-23(28-24(33)10-21(42-4)11-25(28)34)29(31(39)41)36-30(40)19-6-8-20(32)9-7-19/h6-13,17-18,23,29H,14-16H2,1-5H3,(H,36,40)/t17-,18+,23-,29-/m0/s1
InChIKeyOGMUMRLMDMJQTA-UVBOYRCISA-N
XLogP4.49
TPSA87.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.09
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide (CID 169319079) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is COc1cc(N2C[C@@H](C)N(C)[C@@H](C)C2)nc(N2C[C@@H](c3c(F)cc(OC)cc3F)[C@H](NC(=O)c3ccc(Cl)cc3)C2=O)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
The InChIKey is OGMUMRLMDMJQTA-UVBOYRCISA-N. The full InChI is InChI=1S/C31H34ClF2N5O4/c1-17-14-38(15-18(2)37(17)3)26-12-22(43-5)13-27(35-26)39-16-23(28-24(33)10-21(42-4)11-25(28)34)29(31(39)41)36-30(40)19-6-8-20(32)9-7-19/h6-13,17-18,23,29H,14-16H2,1-5H3,(H,36,40)/t17-,18+,23-,29-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide has a molecular weight of 614.09 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-1-[4-methoxy-6-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]-2-oxopyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).