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

C24H20F5N5O3S — CID 147200144

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

(5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 147200144) has the molecular formula C24H20F5N5O3S and a molecular weight of 553.51 g/mol. Its IUPAC name is (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 147200144
• Molecular Formula: C24H20F5N5O3S
• Molecular Weight: 553.51 g/mol
• Exact Mass: 553.12
• IUPAC Name: (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide
• SMILES: O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C[C@@H](F)C2(CC2)N1S(=O)(=O)c1ccccc1
• InChI: InChI=1S/C24H20F5N5O3S/c25-17-13-30-18(15-11-32-22(33-12-15)24(27,28)29)8-14(17)10-31-21(35)19-9-20(26)23(6-7-23)34(19)38(36,37)16-4-2-1-3-5-16/h1-5,8,11-13,19-20H,6-7,9-10H2,(H,31,35)/t19-,20+/m0/s1
• InChIKey: CDDPWCYEHDYPNH-VQTJNVASSA-N
• XLogP: 3.65
• 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	553.51
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide (CID 147200144) is (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide.

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

The canonical SMILES for (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ncc1F)[C@@H]1C[C@@H](F)C2(CC2)N1S(=O)(=O)c1ccccc1.

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

The InChIKey is CDDPWCYEHDYPNH-VQTJNVASSA-N. The full InChI is InChI=1S/C24H20F5N5O3S/c25-17-13-30-18(15-11-32-22(33-12-15)24(27,28)29)8-14(17)10-31-21(35)19-9-20(26)23(6-7-23)34(19)38(36,37)16-4-2-1-3-5-16/h1-5,8,11-13,19-20H,6-7,9-10H2,(H,31,35)/t19-,20+/m0/s1.

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

(5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 553.51 g/mol, XLogP of 3.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-4-(benzenesulfonyl)-7-fluoro-N-[[5-fluoro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 147200144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).