4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

C32H35FN6O4 — CID 121455883

IUPAC4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)cc(F)c1-c1nc(C2(C)CCC(C)(C(=O)O)CC2)n2ccnc(N)c12
InChIInChI=1S/C32H35FN6O4/c1-4-43-22-16-20(28(40)37-23-17-19(7-12-35-23)18-5-6-18)15-21(33)24(22)25-26-27(34)36-13-14-39(26)29(38-25)31(2)8-10-32(3,11-9-31)30(41)42/h7,12-18H,4-6,8-11H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40)
InChIKeyHQEZKSRBMPJKMP-UHFFFAOYSA-N
MW586.67 g/mol
LogP5.96
Rot. Bonds8

About 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid

4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (PubChem CID 121455883) has the molecular formula C32H35FN6O4 and a molecular weight of 586.67 g/mol. Its IUPAC name is 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
PubChem CID121455883
Molecular FormulaC32H35FN6O4
Molecular Weight586.67 g/mol
Exact Mass586.27
IUPAC Name4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid
SMILESCCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)cc(F)c1-c1nc(C2(C)CCC(C)(C(=O)O)CC2)n2ccnc(N)c12
InChIInChI=1S/C32H35FN6O4/c1-4-43-22-16-20(28(40)37-23-17-19(7-12-35-23)18-5-6-18)15-21(33)24(22)25-26-27(34)36-13-14-39(26)29(38-25)31(2)8-10-32(3,11-9-31)30(41)42/h7,12-18H,4-6,8-11H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40)
InChIKeyHQEZKSRBMPJKMP-UHFFFAOYSA-N
XLogP5.96
TPSA144.73 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.67
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid (CID 121455883) is 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is CCOc1cc(C(=O)Nc2cc(C3CC3)ccn2)cc(F)c1-c1nc(C2(C)CCC(C)(C(=O)O)CC2)n2ccnc(N)c12.
What is the InChIKey of 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
The InChIKey is HQEZKSRBMPJKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O4/c1-4-43-22-16-20(28(40)37-23-17-19(7-12-35-23)18-5-6-18)15-21(33)24(22)25-26-27(34)36-13-14-39(26)29(38-25)31(2)8-10-32(3,11-9-31)30(41)42/h7,12-18H,4-6,8-11H2,1-3H3,(H2,34,36)(H,41,42)(H,35,37,40).
What are the key properties of 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid?
4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 586.67 g/mol, XLogP of 5.96, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-[4-[(4-cyclopropyl-2-pyridinyl)carbamoyl]-2-ethoxy-6-fluorophenyl]imidazo[1,5-a]pyrazin-3-yl]-1,4-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).