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

C31H31ClF5N5O3 — CID 169319006

IUPAC4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C31H31ClF5N5O3/c1-16-13-41(14-17(2)40(16)3)24-9-10-38-28(26(24)31(35,36)37)42-15-21(25-22(33)11-20(45-4)12-23(25)34)27(30(42)44)39-29(43)18-5-7-19(32)8-6-18/h5-12,16-17,21,27H,13-15H2,1-4H3,(H,39,43)/t16-,17+,21-,27-/m0/s1
InChIKeyDEPDKNRDIUZFAW-BGJMQDAQSA-N
MW652.06 g/mol
LogP5.50
Rot. Bonds6

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

4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide (PubChem CID 169319006) has the molecular formula C31H31ClF5N5O3 and a molecular weight of 652.06 g/mol. Its IUPAC name is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide
PubChem CID169319006
Molecular FormulaC31H31ClF5N5O3
Molecular Weight652.06 g/mol
Exact Mass651.20
IUPAC Name4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide
SMILESCOc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1
InChIInChI=1S/C31H31ClF5N5O3/c1-16-13-41(14-17(2)40(16)3)24-9-10-38-28(26(24)31(35,36)37)42-15-21(25-22(33)11-20(45-4)12-23(25)34)27(30(42)44)39-29(43)18-5-7-19(32)8-6-18/h5-12,16-17,21,27H,13-15H2,1-4H3,(H,39,43)/t16-,17+,21-,27-/m0/s1
InChIKeyDEPDKNRDIUZFAW-BGJMQDAQSA-N
XLogP5.50
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.06
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide (CID 169319006) is 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide is COc1cc(F)c([C@@H]2CN(c3nccc(N4C[C@@H](C)N(C)[C@@H](C)C4)c3C(F)(F)F)C(=O)[C@H]2NC(=O)c2ccc(Cl)cc2)c(F)c1.
What is the InChIKey of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
The InChIKey is DEPDKNRDIUZFAW-BGJMQDAQSA-N. The full InChI is InChI=1S/C31H31ClF5N5O3/c1-16-13-41(14-17(2)40(16)3)24-9-10-38-28(26(24)31(35,36)37)42-15-21(25-22(33)11-20(45-4)12-23(25)34)27(30(42)44)39-29(43)18-5-7-19(32)8-6-18/h5-12,16-17,21,27H,13-15H2,1-4H3,(H,39,43)/t16-,17+,21-,27-/m0/s1.
What are the key properties of 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide?
4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide has a molecular weight of 652.06 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3S,4R)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxo-1-[3-(trifluoromethyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]-2-pyridinyl]pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 169319006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).