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

C31H32F3N7O4 — CID 121455545

IUPAC4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C31H32F3N7O4/c1-30(29(43)44)9-6-21(7-10-30)40-14-15-45-22(17-40)27-39-24(25-26(35)37-12-13-41(25)27)18-2-4-19(5-3-18)28(42)38-23-16-20(8-11-36-23)31(32,33)34/h2-5,8,11-13,16,21-22H,6-7,9-10,14-15,17H2,1H3,(H2,35,37)(H,43,44)(H,36,38,42)/t21?,22-,30?/m1/s1
InChIKeyUQXBFKHBLUEUBU-QTYVGJCJSA-N
MW623.64 g/mol
LogP5.05
Rot. Bonds6

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

4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455545) has the molecular formula C31H32F3N7O4 and a molecular weight of 623.64 g/mol. Its IUPAC name is 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455545
Molecular FormulaC31H32F3N7O4
Molecular Weight623.64 g/mol
Exact Mass623.25
IUPAC Name4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C31H32F3N7O4/c1-30(29(43)44)9-6-21(7-10-30)40-14-15-45-22(17-40)27-39-24(25-26(35)37-12-13-41(25)27)18-2-4-19(5-3-18)28(42)38-23-16-20(8-11-36-23)31(32,33)34/h2-5,8,11-13,16,21-22H,6-7,9-10,14-15,17H2,1H3,(H2,35,37)(H,43,44)(H,36,38,42)/t21?,22-,30?/m1/s1
InChIKeyUQXBFKHBLUEUBU-QTYVGJCJSA-N
XLogP5.05
TPSA147.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.64
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455545) is 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(N2CCO[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4)c4c(N)nccn34)C2)CC1.
What is the InChIKey of 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is UQXBFKHBLUEUBU-QTYVGJCJSA-N. The full InChI is InChI=1S/C31H32F3N7O4/c1-30(29(43)44)9-6-21(7-10-30)40-14-15-45-22(17-40)27-39-24(25-26(35)37-12-13-41(25)27)18-2-4-19(5-3-18)28(42)38-23-16-20(8-11-36-23)31(32,33)34/h2-5,8,11-13,16,21-22H,6-7,9-10,14-15,17H2,1H3,(H2,35,37)(H,43,44)(H,36,38,42)/t21?,22-,30?/m1/s1.
What are the key properties of 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 623.64 g/mol, XLogP of 5.05, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]morpholin-4-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).