(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

C25H22ClF3N4O4 — CID 134345203

About (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid

(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (PubChem CID 134345203) has the molecular formula C25H22ClF3N4O4 and a molecular weight of 534.92 g/mol. Its IUPAC name is (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• PubChem CID: 134345203
• Molecular Formula: C25H22ClF3N4O4
• Molecular Weight: 534.92 g/mol
• Exact Mass: 534.13
• IUPAC Name: (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
• SMILES: COC(=O)C1=C(CN2CC3(CC3)C[C@H]2C(=O)O)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C25H22ClF3N4O4/c1-37-24(36)19-17(10-33-11-25(4-5-25)8-18(33)23(34)35)31-22(21-16(29)7-13(28)9-30-21)32-20(19)14-3-2-12(27)6-15(14)26/h2-3,6-7,9,18,20H,4-5,8,10-11H2,1H3,(H,31,32)(H,34,35)/t18-,20?/m0/s1
• InChIKey: XLUXOHORCLRCRC-LROBGIAVSA-N
• XLogP: 3.61
• TPSA: 104.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.92
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The IUPAC name of (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid (CID 134345203) is (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid.

What is the SMILES notation for (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The canonical SMILES for (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is COC(=O)C1=C(CN2CC3(CC3)C[C@H]2C(=O)O)NC(c2ncc(F)cc2F)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

The InChIKey is XLUXOHORCLRCRC-LROBGIAVSA-N. The full InChI is InChI=1S/C25H22ClF3N4O4/c1-37-24(36)19-17(10-33-11-25(4-5-25)8-18(33)23(34)35)31-22(21-16(29)7-13(28)9-30-21)32-20(19)14-3-2-12(27)6-15(14)26/h2-3,6-7,9,18,20H,4-5,8,10-11H2,1H3,(H,31,32)(H,34,35)/t18-,20?/m0/s1.

What are the key properties of (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid?

(6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid has a molecular weight of 534.92 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-5-[[4-(2-chloro-4-fluorophenyl)-2-(3,5-difluoro-2-pyridinyl)-5-methoxycarbonyl-1,4-dihydropyrimidin-6-yl]methyl]-5-azaspiro[2.4]heptane-6-carboxylic acid is sourced from PubChem (CID 134345203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).