(2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

C31H27ClF5N5O4 — CID 166989009

About (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide

(2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (PubChem CID 166989009) has the molecular formula C31H27ClF5N5O4 and a molecular weight of 664.03 g/mol. Its IUPAC name is (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 166989009
• Molecular Formula: C31H27ClF5N5O4
• Molecular Weight: 664.03 g/mol
• Exact Mass: 663.17
• IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(O)CC[C@H]2C(=O)N(c2cccc(OC(F)(F)F)c2)C(C(=O)CCC2CC(F)(F)C2)c2ccccc2Cl)n1
• InChI: InChI=1S/C31H27ClF5N5O4/c32-23-7-2-1-6-22(23)27(25(43)10-8-18-15-30(33,34)16-18)41(20-4-3-5-21(14-20)46-31(35,36)37)28(45)24-9-11-26(44)42(24)29-39-13-12-19(17-38)40-29/h1-7,12-14,18,24,26-27,44H,8-11,15-16H2/t24-,26?,27?/m0/s1
• InChIKey: CKRNCFONHIXKHY-NNTRXQOJSA-N
• XLogP: 6.36
• TPSA: 119.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.03
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide (CID 166989009) is (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(O)CC[C@H]2C(=O)N(c2cccc(OC(F)(F)F)c2)C(C(=O)CCC2CC(F)(F)C2)c2ccccc2Cl)n1.

What is the InChIKey of (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?

The InChIKey is CKRNCFONHIXKHY-NNTRXQOJSA-N. The full InChI is InChI=1S/C31H27ClF5N5O4/c32-23-7-2-1-6-22(23)27(25(43)10-8-18-15-30(33,34)16-18)41(20-4-3-5-21(14-20)46-31(35,36)37)28(45)24-9-11-26(44)42(24)29-39-13-12-19(17-38)40-29/h1-7,12-14,18,24,26-27,44H,8-11,15-16H2/t24-,26?,27?/m0/s1.

What are the key properties of (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide?

(2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide has a molecular weight of 664.03 g/mol, XLogP of 6.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(2-chlorophenyl)-4-(3,3-difluorocyclobutyl)-2-oxobutyl]-1-(4-cyanopyrimidin-2-yl)-5-hydroxy-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 166989009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).