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

C32H33F4N7O3 — CID 121455848

IUPAC4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C32H33F4N7O3/c1-31(30(45)46)9-6-21(7-10-31)42-13-2-3-19(17-42)28-41-25(26-27(37)39-12-14-43(26)28)22-5-4-18(15-23(22)33)29(44)40-24-16-20(8-11-38-24)32(34,35)36/h4-5,8,11-12,14-16,19,21H,2-3,6-7,9-10,13,17H2,1H3,(H2,37,39)(H,45,46)(H,38,40,44)/t19-,21?,31?/m1/s1
InChIKeyGKMQMVFQLSJHEO-CKVMHAMFSA-N
MW639.65 g/mol
LogP6.00
Rot. Bonds6

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

4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid (PubChem CID 121455848) has the molecular formula C32H33F4N7O3 and a molecular weight of 639.65 g/mol. Its IUPAC name is 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid
PubChem CID121455848
Molecular FormulaC32H33F4N7O3
Molecular Weight639.65 g/mol
Exact Mass639.26
IUPAC Name4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid
SMILESCC1(C(=O)O)CCC(N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CC1
InChIInChI=1S/C32H33F4N7O3/c1-31(30(45)46)9-6-21(7-10-31)42-13-2-3-19(17-42)28-41-25(26-27(37)39-12-14-43(26)28)22-5-4-18(15-23(22)33)29(44)40-24-16-20(8-11-38-24)32(34,35)36/h4-5,8,11-12,14-16,19,21H,2-3,6-7,9-10,13,17H2,1H3,(H2,37,39)(H,45,46)(H,38,40,44)/t19-,21?,31?/m1/s1
InChIKeyGKMQMVFQLSJHEO-CKVMHAMFSA-N
XLogP6.00
TPSA138.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.65
LogP ≤ 56.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid (CID 121455848) is 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid is CC1(C(=O)O)CCC(N2CCC[C@@H](c3nc(-c4ccc(C(=O)Nc5cc(C(F)(F)F)ccn5)cc4F)c4c(N)nccn34)C2)CC1.
What is the InChIKey of 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid?
The InChIKey is GKMQMVFQLSJHEO-CKVMHAMFSA-N. The full InChI is InChI=1S/C32H33F4N7O3/c1-31(30(45)46)9-6-21(7-10-31)42-13-2-3-19(17-42)28-41-25(26-27(37)39-12-14-43(26)28)22-5-4-18(15-23(22)33)29(44)40-24-16-20(8-11-38-24)32(34,35)36/h4-5,8,11-12,14-16,19,21H,2-3,6-7,9-10,13,17H2,1H3,(H2,37,39)(H,45,46)(H,38,40,44)/t19-,21?,31?/m1/s1.
What are the key properties of 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid?
4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid has a molecular weight of 639.65 g/mol, XLogP of 6.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R)-3-[8-amino-1-[2-fluoro-4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-1-methylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 121455848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).