(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide

C31H25ClF2N6O3 — CID 135221289

About (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 135221289) has the molecular formula C31H25ClF2N6O3 and a molecular weight of 603.03 g/mol. Its IUPAC name is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 135221289
• Molecular Formula: C31H25ClF2N6O3
• Molecular Weight: 603.03 g/mol
• Exact Mass: 602.16
• IUPAC Name: (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cccc3cn[nH]c23)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C31H25ClF2N6O3/c32-23-9-2-1-8-22(23)28(29(42)37-20-14-31(33,34)15-20)40(24-10-4-6-19-17-36-38-27(19)24)30(43)25-11-12-26(41)39(25)21-7-3-5-18(13-21)16-35/h1-10,13,17,20,25,28H,11-12,14-15H2,(H,36,38)(H,37,42)/t25-,28?/m0/s1
• InChIKey: HJZFVEDACLXKOF-ALLRNTDFSA-N
• XLogP: 5.27
• TPSA: 122.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide (CID 135221289) is (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide is N#Cc1cccc(N2C(=O)CC[C@H]2C(=O)N(c2cccc3cn[nH]c23)C(C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is HJZFVEDACLXKOF-ALLRNTDFSA-N. The full InChI is InChI=1S/C31H25ClF2N6O3/c32-23-9-2-1-8-22(23)28(29(42)37-20-14-31(33,34)15-20)40(24-10-4-6-19-17-36-38-27(19)24)30(43)25-11-12-26(41)39(25)21-7-3-5-18(13-21)16-35/h1-10,13,17,20,25,28H,11-12,14-15H2,(H,36,38)(H,37,42)/t25-,28?/m0/s1.

What are the key properties of (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 603.03 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(3-cyanophenyl)-N-(1H-indazol-7-yl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 135221289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).