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

C35H35ClF4N6O3 — CID 155239308

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

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide (PubChem CID 155239308) has the molecular formula C35H35ClF4N6O3 and a molecular weight of 699.15 g/mol. Its IUPAC name is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide
• PubChem CID: 155239308
• Molecular Formula: C35H35ClF4N6O3
• Molecular Weight: 699.15 g/mol
• Exact Mass: 698.24
• IUPAC Name: (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide
• SMILES: N#Cc1ccnc(N2CCN(CCOC3CCC3)C[C@H]2C(=O)N(c2cc(F)cc(F)c2)[C@H](C(=O)NC2CC(F)(F)C2)c2ccccc2Cl)c1
• InChI: InChI=1S/C35H35ClF4N6O3/c36-29-7-2-1-6-28(29)32(33(47)43-25-18-35(39,40)19-25)46(26-16-23(37)15-24(38)17-26)34(48)30-21-44(12-13-49-27-4-3-5-27)10-11-45(30)31-14-22(20-41)8-9-42-31/h1-2,6-9,14-17,25,27,30,32H,3-5,10-13,18-19,21H2,(H,43,47)/t30-,32-/m0/s1
• InChIKey: BMBLICRVVCPRGA-CDZUIXILSA-N
• XLogP: 5.63
• TPSA: 101.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.15
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide?

The IUPAC name of (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide (CID 155239308) is (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-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)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide?

The canonical SMILES for (2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide is N#Cc1ccnc(N2CCN(CCOC3CCC3)C[C@H]2C(=O)N(c2cc(F)cc(F)c2)[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)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide?

The InChIKey is BMBLICRVVCPRGA-CDZUIXILSA-N. The full InChI is InChI=1S/C35H35ClF4N6O3/c36-29-7-2-1-6-28(29)32(33(47)43-25-18-35(39,40)19-25)46(26-16-23(37)15-24(38)17-26)34(48)30-21-44(12-13-49-27-4-3-5-27)10-11-45(30)31-14-22(20-41)8-9-42-31/h1-2,6-9,14-17,25,27,30,32H,3-5,10-13,18-19,21H2,(H,43,47)/t30-,32-/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)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide?

(2S)-N-[(1S)-1-(2-chlorophenyl)-2-[(3,3-difluorocyclobutyl)amino]-2-oxoethyl]-1-(4-cyano-2-pyridinyl)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide has a molecular weight of 699.15 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 7 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)-4-(2-cyclobutyloxyethyl)-N-(3,5-difluorophenyl)piperazine-2-carboxamide is sourced from PubChem (CID 155239308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).