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

C25H27ClF3N7O3 — CID 155126454

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

(3S)-8-[2-amino-6-[1-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126454) has the molecular formula C25H27ClF3N7O3 and a molecular weight of 565.98 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[3-chloro-2-(3-methylpyrazol-1-yl)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-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126454
• Molecular Formula: C25H27ClF3N7O3
• Molecular Weight: 565.98 g/mol
• Exact Mass: 565.18
• IUPAC Name: (3S)-8-[2-amino-6-[1-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Cc1ccn(-c2c(Cl)cccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1
• InChI: InChI=1S/C25H27ClF3N7O3/c1-14-5-8-36(34-14)20-15(3-2-4-16(20)26)21(25(27,28)29)39-19-11-18(32-23(30)33-19)35-9-6-24(7-10-35)12-17(22(37)38)31-13-24/h2-5,8,11,17,21,31H,6-7,9-10,12-13H2,1H3,(H,37,38)(H2,30,32,33)/t17-,21?/m0/s1
• InChIKey: JWQPCRZCXINVQV-PBVYKCSPSA-N
• XLogP: 3.92
• TPSA: 131.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.98
LogP ≤ 5	3.92
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-[3-chloro-2-(3-methylpyrazol-1-yl)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-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126454) is (3S)-8-[2-amino-6-[1-[3-chloro-2-(3-methylpyrazol-1-yl)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-[3-chloro-2-(3-methylpyrazol-1-yl)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-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccn(-c2c(Cl)cccc2C(Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)n1.

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

The InChIKey is JWQPCRZCXINVQV-PBVYKCSPSA-N. The full InChI is InChI=1S/C25H27ClF3N7O3/c1-14-5-8-36(34-14)20-15(3-2-4-16(20)26)21(25(27,28)29)39-19-11-18(32-23(30)33-19)35-9-6-24(7-10-35)12-17(22(37)38)31-13-24/h2-5,8,11,17,21,31H,6-7,9-10,12-13H2,1H3,(H,37,38)(H2,30,32,33)/t17-,21?/m0/s1.

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

(3S)-8-[2-amino-6-[1-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 565.98 g/mol, XLogP of 3.92, 6 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-[3-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).