6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

C30H33ClF5N7O — CID 58227943

About 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide

6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (PubChem CID 58227943) has the molecular formula C30H33ClF5N7O and a molecular weight of 638.09 g/mol. Its IUPAC name is 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• PubChem CID: 58227943
• Molecular Formula: C30H33ClF5N7O
• Molecular Weight: 638.09 g/mol
• Exact Mass: 637.24
• IUPAC Name: 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
• SMILES: O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC4(CCCCN4)C3)ccc12
• InChI: InChI=1S/C30H33ClF5N7O/c31-21-4-5-22-20(3-6-24(41-22)43-12-8-28(18-43)7-1-2-11-40-28)25(21)26(44)37-17-23(42-13-9-29(32,33)10-14-42)19-15-38-27(39-16-19)30(34,35)36/h3-6,15-16,23,40H,1-2,7-14,17-18H2,(H,37,44)
• InChIKey: BDOAOUFFMROIIM-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 86.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.09
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The IUPAC name of 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide (CID 58227943) is 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide.

What is the SMILES notation for 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The canonical SMILES for 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is O=C(NCC(c1cnc(C(F)(F)F)nc1)N1CCC(F)(F)CC1)c1c(Cl)ccc2nc(N3CCC4(CCCCN4)C3)ccc12.

What is the InChIKey of 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

The InChIKey is BDOAOUFFMROIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClF5N7O/c31-21-4-5-22-20(3-6-24(41-22)43-12-8-28(18-43)7-1-2-11-40-28)25(21)26(44)37-17-23(42-13-9-29(32,33)10-14-42)19-15-38-27(39-16-19)30(34,35)36/h3-6,15-16,23,40H,1-2,7-14,17-18H2,(H,37,44).

What are the key properties of 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide?

6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide has a molecular weight of 638.09 g/mol, XLogP of 5.62, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(2,6-diazaspiro[4.5]decan-2-yl)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide is sourced from PubChem (CID 58227943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).