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

C30H31ClF3N5O5 — CID 139485374

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

(3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 139485374) has the molecular formula C30H31ClF3N5O5 and a molecular weight of 634.06 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 139485374
• Molecular Formula: C30H31ClF3N5O5
• Molecular Weight: 634.06 g/mol
• Exact Mass: 633.20
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CCOC(=O)c1cccc(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
• InChI: InChI=1S/C30H31ClF3N5O5/c1-2-43-27(42)18-5-3-4-17(12-18)21-13-19(31)6-7-20(21)25(30(32,33)34)44-24-14-23(37-28(35)38-24)39-10-8-29(9-11-39)15-22(26(40)41)36-16-29/h3-7,12-14,22,25,36H,2,8-11,15-16H2,1H3,(H,40,41)(H2,35,37,38)/t22-,25?/m0/s1
• InChIKey: PIBVYKBRRKTBME-XADRRFQNSA-N
• XLogP: 5.27
• TPSA: 139.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.06
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 139485374) is (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

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

The canonical SMILES for (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CCOC(=O)c1cccc(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1.

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

The InChIKey is PIBVYKBRRKTBME-XADRRFQNSA-N. The full InChI is InChI=1S/C30H31ClF3N5O5/c1-2-43-27(42)18-5-3-4-17(12-18)21-13-19(31)6-7-20(21)25(30(32,33)34)44-24-14-23(37-28(35)38-24)39-10-8-29(9-11-39)15-22(26(40)41)36-16-29/h3-7,12-14,22,25,36H,2,8-11,15-16H2,1H3,(H,40,41)(H2,35,37,38)/t22-,25?/m0/s1.

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

(3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 634.06 g/mol, XLogP of 5.27, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-ethoxycarbonylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 139485374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).