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

C30H32ClF4N5O4 — CID 155126437

About (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)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-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126437) has the molecular formula C30H32ClF4N5O4 and a molecular weight of 638.06 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)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-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126437
• Molecular Formula: C30H32ClF4N5O4
• Molecular Weight: 638.06 g/mol
• Exact Mass: 637.21
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: CC(C)Oc1ccc(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1F
• InChI: InChI=1S/C30H32ClF4N5O4/c1-16(2)43-23-6-3-17(11-21(23)32)20-12-18(31)4-5-19(20)26(30(33,34)35)44-25-13-24(38-28(36)39-25)40-9-7-29(8-10-40)14-22(27(41)42)37-15-29/h3-6,11-13,16,22,26,37H,7-10,14-15H2,1-2H3,(H,41,42)(H2,36,38,39)/t22-,26?/m0/s1
• InChIKey: GZIIGGAPQQNTND-CHQVSRGASA-N
• XLogP: 6.02
• TPSA: 122.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.06
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)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-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126437) is (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)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-fluoro-4-propan-2-yloxyphenyl)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-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(C)Oc1ccc(-c2cc(Cl)ccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)cc1F.

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

The InChIKey is GZIIGGAPQQNTND-CHQVSRGASA-N. The full InChI is InChI=1S/C30H32ClF4N5O4/c1-16(2)43-23-6-3-17(11-21(23)32)20-12-18(31)4-5-19(20)26(30(33,34)35)44-25-13-24(38-28(36)39-25)40-9-7-29(8-10-40)14-22(27(41)42)37-15-29/h3-6,11-13,16,22,26,37H,7-10,14-15H2,1-2H3,(H,41,42)(H2,36,38,39)/t22-,26?/m0/s1.

What are the key properties of (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)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-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 638.06 g/mol, XLogP of 6.02, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-[2-amino-6-[1-[4-chloro-2-(3-fluoro-4-propan-2-yloxyphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).