8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C29H29ClF5N5O3 — CID 146190892

About 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 146190892) has the molecular formula C29H29ClF5N5O3 and a molecular weight of 626.03 g/mol. Its IUPAC name is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 146190892
• Molecular Formula: C29H29ClF5N5O3
• Molecular Weight: 626.03 g/mol
• Exact Mass: 625.19
• IUPAC Name: 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-c3ccc(F)c(F)c3)C(F)(F)F)nc(N)n1)CC2
• InChI: InChI=1S/C29H29ClF5N5O3/c1-2-22-28(14-21(37-22)26(41)42)7-9-40(10-8-28)23-13-24(39-27(36)38-23)43-25(29(33,34)35)17-5-4-16(30)12-18(17)15-3-6-19(31)20(32)11-15/h3-6,11-13,21-22,25,37H,2,7-10,14H2,1H3,(H,41,42)(H2,36,38,39)/t21?,22?,25-/m1/s1
• InChIKey: JOLPDKSVTFUDSR-XUNZJTMSSA-N
• XLogP: 6.15
• TPSA: 113.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.03
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The IUPAC name of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 146190892) is 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

What is the SMILES notation for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The canonical SMILES for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCC1NC(C(=O)O)CC12CCN(c1cc(O[C@H](c3ccc(Cl)cc3-c3ccc(F)c(F)c3)C(F)(F)F)nc(N)n1)CC2.

What is the InChIKey of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

The InChIKey is JOLPDKSVTFUDSR-XUNZJTMSSA-N. The full InChI is InChI=1S/C29H29ClF5N5O3/c1-2-22-28(14-21(37-22)26(41)42)7-9-40(10-8-28)23-13-24(39-27(36)38-23)43-25(29(33,34)35)17-5-4-16(30)12-18(17)15-3-6-19(31)20(32)11-15/h3-6,11-13,21-22,25,37H,2,7-10,14H2,1H3,(H,41,42)(H2,36,38,39)/t21?,22?,25-/m1/s1.

What are the key properties of 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?

8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 626.03 g/mol, XLogP of 6.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-amino-6-[(1R)-1-[4-chloro-2-(3,4-difluorophenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-1-ethyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 146190892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).