4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid

C32H32ClF4N7O4 — CID 121455591

About 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid

4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455591) has the molecular formula C32H32ClF4N7O4 and a molecular weight of 690.10 g/mol. Its IUPAC name is 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
• PubChem CID: 121455591
• Molecular Formula: C32H32ClF4N7O4
• Molecular Weight: 690.10 g/mol
• Exact Mass: 689.21
• IUPAC Name: 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
• SMILES: C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)ncc(Cl)n23)CN1C1CCC(C)(C(=O)O)CC1
• InChI: InChI=1S/C32H32ClF4N7O4/c1-16-15-48-22(14-43(16)19-5-8-31(2,9-6-19)30(46)47)28-42-25(26-27(38)40-13-23(33)44(26)28)20-4-3-17(11-21(20)34)29(45)41-24-12-18(7-10-39-24)32(35,36)37/h3-4,7,10-13,16,19,22H,5-6,8-9,14-15H2,1-2H3,(H2,38,40)(H,46,47)(H,39,41,45)/t16-,19?,22+,31?/m0/s1
• InChIKey: WADWUCNISBWNJV-MIMUISBZSA-N
• XLogP: 6.23
• TPSA: 147.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.10
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?

The IUPAC name of 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455591) is 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is C[C@H]1CO[C@@H](c2nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3F)c3c(N)ncc(Cl)n23)CN1C1CCC(C)(C(=O)O)CC1.

What is the InChIKey of 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?

The InChIKey is WADWUCNISBWNJV-MIMUISBZSA-N. The full InChI is InChI=1S/C32H32ClF4N7O4/c1-16-15-48-22(14-43(16)19-5-8-31(2,9-6-19)30(46)47)28-42-25(26-27(38)40-13-23(33)44(26)28)20-4-3-17(11-21(20)34)29(45)41-24-12-18(7-10-39-24)32(35,36)37/h3-4,7,10-13,16,19,22H,5-6,8-9,14-15H2,1-2H3,(H2,38,40)(H,46,47)(H,39,41,45)/t16-,19?,22+,31?/m0/s1.

What are the key properties of 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?

4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 690.10 g/mol, XLogP of 6.23, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2R,5S)-2-[8-amino-5-chloro-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-5-methylmorpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).