(1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

C24H21F4N5O3S — CID 122532933

About (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 122532933) has the molecular formula C24H21F4N5O3S and a molecular weight of 535.52 g/mol. Its IUPAC name is (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 122532933
• Molecular Formula: C24H21F4N5O3S
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.13
• IUPAC Name: (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3[C@H]4C[C@H]4CN3S(=O)(=O)c3ccc(F)cc3)c(F)cn2)cn1
• InChI: InChI=1S/C24H21F4N5O3S/c1-24(27,28)23-31-9-15(10-32-23)20-7-13(19(26)11-29-20)8-30-22(34)21-18-6-14(18)12-33(21)37(35,36)17-4-2-16(25)3-5-17/h2-5,7,9-11,14,18,21H,6,8,12H2,1H3,(H,30,34)/t14-,18-,21-/m0/s1
• InChIKey: CDBWSJUFIXBEIQ-XQAUZQBESA-N
• XLogP: 3.25
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 122532933) is (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(F)(F)c1ncc(-c2cc(CNC(=O)[C@@H]3[C@H]4C[C@H]4CN3S(=O)(=O)c3ccc(F)cc3)c(F)cn2)cn1.

What is the InChIKey of (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is CDBWSJUFIXBEIQ-XQAUZQBESA-N. The full InChI is InChI=1S/C24H21F4N5O3S/c1-24(27,28)23-31-9-15(10-32-23)20-7-13(19(26)11-29-20)8-30-22(34)21-18-6-14(18)12-33(21)37(35,36)17-4-2-16(25)3-5-17/h2-5,7,9-11,14,18,21H,6,8,12H2,1H3,(H,30,34)/t14-,18-,21-/m0/s1.

What are the key properties of (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-[[2-[2-(1,1-difluoroethyl)pyrimidin-5-yl]-5-fluoro-4-pyridinyl]methyl]-3-(4-fluorophenyl)sulfonyl-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 122532933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).