(5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide

C24H19ClF5N5O3S — CID 161343272

About (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide

(5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 161343272) has the molecular formula C24H19ClF5N5O3S and a molecular weight of 587.96 g/mol. Its IUPAC name is (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 161343272
• Molecular Formula: C24H19ClF5N5O3S
• Molecular Weight: 587.96 g/mol
• Exact Mass: 587.08
• IUPAC Name: (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide
• SMILES: O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C[C@@H](F)C2(CC2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H19ClF5N5O3S/c25-17-12-31-18(14-10-33-22(34-11-14)24(28,29)30)7-13(17)9-32-21(36)19-8-20(27)23(5-6-23)35(19)39(37,38)16-3-1-15(26)2-4-16/h1-4,7,10-12,19-20H,5-6,8-9H2,(H,32,36)/t19-,20+/m0/s1
• InChIKey: VMYNQGGPSPMKJM-VQTJNVASSA-N
• XLogP: 4.30
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.96
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?

The IUPAC name of (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide (CID 161343272) is (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide.

What is the SMILES notation for (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?

The canonical SMILES for (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1Cl)[C@@H]1C[C@@H](F)C2(CC2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?

The InChIKey is VMYNQGGPSPMKJM-VQTJNVASSA-N. The full InChI is InChI=1S/C24H19ClF5N5O3S/c25-17-12-31-18(14-10-33-22(34-11-14)24(28,29)30)7-13(17)9-32-21(36)19-8-20(27)23(5-6-23)35(19)39(37,38)16-3-1-15(26)2-4-16/h1-4,7,10-12,19-20H,5-6,8-9H2,(H,32,36)/t19-,20+/m0/s1.

What are the key properties of (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide?

(5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 587.96 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-7-fluoro-4-(4-fluorophenyl)sulfonyl-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 161343272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).