(3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

C23H18ClF4N5O3S — CID 134191821

About (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide

(3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191821) has the molecular formula C23H18ClF4N5O3S and a molecular weight of 555.94 g/mol. Its IUPAC name is (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 134191821
• Molecular Formula: C23H18ClF4N5O3S
• Molecular Weight: 555.94 g/mol
• Exact Mass: 555.08
• IUPAC Name: (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: O=C(NCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H18ClF4N5O3S/c24-19-6-12(5-18(32-19)14-10-30-22(31-11-14)23(26,27)28)9-29-21(34)20-13-7-16(8-13)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-6,10-11,13,16,20H,7-9H2,(H,29,34)/t13?,16?,20-/m0/s1
• InChIKey: RMTMFWQXXJKVPO-SKMDKRRUSA-N
• XLogP: 3.82
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.94
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The IUPAC name of (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191821) is (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

What is the SMILES notation for (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The canonical SMILES for (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(Cl)nc(-c2cnc(C(F)(F)F)nc2)c1)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

The InChIKey is RMTMFWQXXJKVPO-SKMDKRRUSA-N. The full InChI is InChI=1S/C23H18ClF4N5O3S/c24-19-6-12(5-18(32-19)14-10-30-22(31-11-14)23(26,27)28)9-29-21(34)20-13-7-16(8-13)33(20)37(35,36)17-3-1-15(25)2-4-17/h1-6,10-11,13,16,20H,7-9H2,(H,29,34)/t13?,16?,20-/m0/s1.

What are the key properties of (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide?

(3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 555.94 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[2-chloro-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(4-fluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).