1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide

C26H26F8N6O3S — CID 156893664

About 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide (PubChem CID 156893664) has the molecular formula C26H26F8N6O3S and a molecular weight of 654.58 g/mol. Its IUPAC name is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide.

Molecular Properties

• Compound Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide
• PubChem CID: 156893664
• Molecular Formula: C26H26F8N6O3S
• Molecular Weight: 654.58 g/mol
• Exact Mass: 654.17
• IUPAC Name: 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide
• SMILES: CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O
• InChI: InChI=1S/C26H26F8N6O3S/c1-38-13-21(39(15-35)14-22(38)41)25(43)40(19-2-4-20(5-3-19)44(30,31,32,33)34)23(16-10-17(27)12-36-11-16)24(42)37-18-6-8-26(28,29)9-7-18/h2-5,10-12,18,21,23H,6-9,13-14H2,1H3,(H,37,42)
• InChIKey: AVNBBZYVBFLZEY-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 109.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.58
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide?

The IUPAC name of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide (CID 156893664) is 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide.

What is the SMILES notation for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide?

The canonical SMILES for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide is CN1CC(C(=O)N(c2ccc(S(F)(F)(F)(F)F)cc2)C(C(=O)NC2CCC(F)(F)CC2)c2cncc(F)c2)N(C#N)CC1=O.

What is the InChIKey of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide?

The InChIKey is AVNBBZYVBFLZEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F8N6O3S/c1-38-13-21(39(15-35)14-22(38)41)25(43)40(19-2-4-20(5-3-19)44(30,31,32,33)34)23(16-10-17(27)12-36-11-16)24(42)37-18-6-8-26(28,29)9-7-18/h2-5,10-12,18,21,23H,6-9,13-14H2,1H3,(H,37,42).

What are the key properties of 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide?

1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide has a molecular weight of 654.58 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-fluoro-3-pyridinyl)-2-oxoethyl]-4-methyl-5-oxo-N-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperazine-2-carboxamide is sourced from PubChem (CID 156893664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).