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

C28H29F3N6O4 — CID 155126660

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

(3S)-8-[2-amino-6-[1-[4-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 155126660) has the molecular formula C28H29F3N6O4 and a molecular weight of 570.57 g/mol. Its IUPAC name is (3S)-8-[2-amino-6-[1-[4-(4-carbamoylphenyl)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-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• PubChem CID: 155126660
• Molecular Formula: C28H29F3N6O4
• Molecular Weight: 570.57 g/mol
• Exact Mass: 570.22
• IUPAC Name: (3S)-8-[2-amino-6-[1-[4-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• SMILES: NC(=O)c1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C28H29F3N6O4/c29-28(30,31)23(18-5-1-16(2-6-18)17-3-7-19(8-4-17)24(32)38)41-22-13-21(35-26(33)36-22)37-11-9-27(10-12-37)14-20(25(39)40)34-15-27/h1-8,13,20,23,34H,9-12,14-15H2,(H2,32,38)(H,39,40)(H2,33,35,36)/t20-,23?/m0/s1
• InChIKey: XSNXJQFVBSHYLU-AJZOCDQUSA-N
• XLogP: 3.54
• TPSA: 156.69 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	570.57
LogP ≤ 5	3.54
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-(4-carbamoylphenyl)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-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 155126660) is (3S)-8-[2-amino-6-[1-[4-(4-carbamoylphenyl)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-(4-carbamoylphenyl)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-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is NC(=O)c1ccc(-c2ccc(C(Oc3cc(N4CCC5(CC4)CN[C@H](C(=O)O)C5)nc(N)n3)C(F)(F)F)cc2)cc1.

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

The InChIKey is XSNXJQFVBSHYLU-AJZOCDQUSA-N. The full InChI is InChI=1S/C28H29F3N6O4/c29-28(30,31)23(18-5-1-16(2-6-18)17-3-7-19(8-4-17)24(32)38)41-22-13-21(35-26(33)36-22)37-11-9-27(10-12-37)14-20(25(39)40)34-15-27/h1-8,13,20,23,34H,9-12,14-15H2,(H2,32,38)(H,39,40)(H2,33,35,36)/t20-,23?/m0/s1.

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

(3S)-8-[2-amino-6-[1-[4-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 3.54, 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-(4-carbamoylphenyl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 155126660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).