(1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide

C32H31F3N6O3S — CID 171574999

About (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide

(1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide (PubChem CID 171574999) has the molecular formula C32H31F3N6O3S and a molecular weight of 636.70 g/mol. Its IUPAC name is (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide.

Molecular Properties

• Compound Name: (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide
• PubChem CID: 171574999
• Molecular Formula: C32H31F3N6O3S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.21
• IUPAC Name: (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide
• SMILES: NC(=O)c1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c2c(c1)[C@@H]1C[C@@H]1CN2[C@@H]1CNC2(CCC2)C1
• InChI: InChI=1S/C32H31F3N6O3S/c33-32(34,35)16-39-7-3-26(42)41(30(39)44)15-20-11-25-28(45-20)21(2-6-37-25)23-8-17(29(36)43)9-24-22-10-18(22)14-40(27(23)24)19-12-31(38-13-19)4-1-5-31/h2-3,6-9,11,18-19,22,38H,1,4-5,10,12-16H2,(H2,36,43)/t18-,19+,22-/m1/s1
• InChIKey: RFCKKJPHSQLDKN-XQBPLPMBSA-N
• XLogP: 4.20
• TPSA: 115.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide?

The IUPAC name of (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide (CID 171574999) is (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide.

What is the SMILES notation for (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide?

The canonical SMILES for (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide is NC(=O)c1cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c2c(c1)[C@@H]1C[C@@H]1CN2[C@@H]1CNC2(CCC2)C1.

What is the InChIKey of (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide?

The InChIKey is RFCKKJPHSQLDKN-XQBPLPMBSA-N. The full InChI is InChI=1S/C32H31F3N6O3S/c33-32(34,35)16-39-7-3-26(42)41(30(39)44)15-20-11-25-28(45-20)21(2-6-37-25)23-8-17(29(36)43)9-24-22-10-18(22)14-40(27(23)24)19-12-31(38-13-19)4-1-5-31/h2-3,6-9,11,18-19,22,38H,1,4-5,10,12-16H2,(H2,36,43)/t18-,19+,22-/m1/s1.

What are the key properties of (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide?

(1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide has a molecular weight of 636.70 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1aS,7bR)-3-[(7S)-5-azaspiro[3.4]octan-7-yl]-4-[2-[[2,6-dioxo-3-(2,2,2-trifluoroethyl)pyrimidin-1-yl]methyl]thieno[3,2-b]pyridin-7-yl]-1,1a,2,7b-tetrahydrocyclopropa[c]quinoline-6-carboxamide is sourced from PubChem (CID 171574999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).