(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

C29H23ClF3N5O3 — CID 71657039

About (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (PubChem CID 71657039) has the molecular formula C29H23ClF3N5O3 and a molecular weight of 581.98 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• PubChem CID: 71657039
• Molecular Formula: C29H23ClF3N5O3
• Molecular Weight: 581.98 g/mol
• Exact Mass: 581.14
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide
• SMILES: N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccccc2F)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C29H23ClF3N5O3/c30-20-6-2-1-5-19(20)26(27(40)36-18-14-29(32,33)15-18)38(22-8-4-3-7-21(22)31)28(41)23-9-10-25(39)37(23)24-13-17(16-34)11-12-35-24/h1-8,11-13,18,23,26H,9-10,14-15H2,(H,36,40)/t23-,26-/m0/s1
• InChIKey: WZQDKINHBLUCPG-OZXSUGGESA-N
• XLogP: 4.93
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.98
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide (CID 71657039) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is N#Cc1ccnc(N2C(=O)CC[C@H]2C(=O)N(c2ccccc2F)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1.

What is the InChIKey of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

The InChIKey is WZQDKINHBLUCPG-OZXSUGGESA-N. The full InChI is InChI=1S/C29H23ClF3N5O3/c30-20-6-2-1-5-19(20)26(27(40)36-18-14-29(32,33)15-18)38(22-8-4-3-7-21(22)31)28(41)23-9-10-25(39)37(23)24-13-17(16-34)11-12-35-24/h1-8,11-13,18,23,26H,9-10,14-15H2,(H,36,40)/t23-,26-/m0/s1.

What are the key properties of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide has a molecular weight of 581.98 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-N-(2-fluorophenyl)-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 71657039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).