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

C28H29ClF3N5O4 — CID 155126809

About (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126809) has the molecular formula C28H29ClF3N5O4 and a molecular weight of 592.02 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126809
• Molecular Formula: C28H29ClF3N5O4
• Molecular Weight: 592.02 g/mol
• Exact Mass: 591.19
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: Nc1nc(OC(c2ccc(Cl)cc2-c2cccc(CO)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1
• InChI: InChI=1S/C28H29ClF3N5O4/c29-18-4-5-19(20(11-18)17-3-1-2-16(10-17)14-38)24(28(30,31)32)41-23-12-22(35-26(33)36-23)37-8-6-27(7-9-37)13-21(25(39)40)34-15-27/h1-5,10-12,21,24,34,38H,6-9,13-15H2,(H,39,40)(H2,33,35,36)/t21-,24?/m0/s1
• InChIKey: VZQVOERIDWRZFO-XEGCMXMBSA-N
• XLogP: 4.59
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.02
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126809) is (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Nc1nc(OC(c2ccc(Cl)cc2-c2cccc(CO)c2)C(F)(F)F)cc(N2CCC3(CC2)CN[C@H](C(=O)O)C3)n1.

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

The InChIKey is VZQVOERIDWRZFO-XEGCMXMBSA-N. The full InChI is InChI=1S/C28H29ClF3N5O4/c29-18-4-5-19(20(11-18)17-3-1-2-16(10-17)14-38)24(28(30,31)32)41-23-12-22(35-26(33)36-23)37-8-6-27(7-9-37)13-21(25(39)40)34-15-27/h1-5,10-12,21,24,34,38H,6-9,13-15H2,(H,39,40)(H2,33,35,36)/t21-,24?/m0/s1.

What are the key properties of (3S)-8-[2-amino-6-[1-[4-chloro-2-[3-(hydroxymethyl)phenyl]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-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 592.02 g/mol, XLogP of 4.59, 7 rotatable bonds, 4 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-(hydroxymethyl)phenyl]phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).