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

C23H17ClF5N5O3S — CID 134191953

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

(3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (PubChem CID 134191953) has the molecular formula C23H17ClF5N5O3S and a molecular weight of 573.93 g/mol. Its IUPAC name is (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• PubChem CID: 134191953
• Molecular Formula: C23H17ClF5N5O3S
• Molecular Weight: 573.93 g/mol
• Exact Mass: 573.07
• IUPAC Name: (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide
• SMILES: O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1
• InChI: InChI=1S/C23H17ClF5N5O3S/c24-16-10-30-19(13-8-32-22(33-9-13)23(27,28)29)5-12(16)7-31-21(35)20-11-3-14(4-11)34(20)38(36,37)15-1-2-17(25)18(26)6-15/h1-2,5-6,8-11,14,20H,3-4,7H2,(H,31,35)/t11?,14?,20-/m0/s1
• InChIKey: YSNIEKKGISFHES-DORAOKQJSA-N
• XLogP: 3.96
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.93
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide (CID 134191953) is (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide.

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

The canonical SMILES for (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C2CC(C2)N1S(=O)(=O)c1ccc(F)c(F)c1.

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

The InChIKey is YSNIEKKGISFHES-DORAOKQJSA-N. The full InChI is InChI=1S/C23H17ClF5N5O3S/c24-16-10-30-19(13-8-32-22(33-9-13)23(27,28)29)5-12(16)7-31-21(35)20-11-3-14(4-11)34(20)38(36,37)15-1-2-17(25)18(26)6-15/h1-2,5-6,8-11,14,20H,3-4,7H2,(H,31,35)/t11?,14?,20-/m0/s1.

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

(3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide has a molecular weight of 573.93 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-2-(3,4-difluorophenyl)sulfonyl-2-azabicyclo[2.1.1]hexane-3-carboxamide is sourced from PubChem (CID 134191953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).