3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C23H19F4N5O3S — CID 123740156

About 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 123740156) has the molecular formula C23H19F4N5O3S and a molecular weight of 521.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 123740156
• Molecular Formula: C23H19F4N5O3S
• Molecular Weight: 521.50 g/mol
• Exact Mass: 521.11
• IUPAC Name: 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: O=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)C1C2CC2CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H19F4N5O3S/c24-16-1-3-17(4-2-16)36(34,35)32-12-14-8-18(14)20(32)21(33)29-9-13-5-6-28-19(7-13)15-10-30-22(31-11-15)23(25,26)27/h1-7,10-11,14,18,20H,8-9,12H2,(H,29,33)
• InChIKey: MHCWTBFSBKNAMQ-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.50
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 123740156) is 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is O=C(NCc1ccnc(-c2cnc(C(F)(F)F)nc2)c1)C1C2CC2CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is MHCWTBFSBKNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F4N5O3S/c24-16-1-3-17(4-2-16)36(34,35)32-12-14-8-18(14)20(32)21(33)29-9-13-5-6-28-19(7-13)15-10-30-22(31-11-15)23(25,26)27/h1-7,10-11,14,18,20H,8-9,12H2,(H,29,33).

What are the key properties of 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 521.50 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)sulfonyl-N-[[2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 123740156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).