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

C29H26F3N7O4 — CID 121455742

IUPAC2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESNc1nccn2c([C@@H]3CCCN(C(=O)C4CC4C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H26F3N7O4/c30-29(31,32)18-7-8-34-21(12-18)36-26(40)16-5-3-15(4-6-16)22-23-24(33)35-9-11-39(23)25(37-22)17-2-1-10-38(14-17)27(41)19-13-20(19)28(42)43/h3-9,11-12,17,19-20H,1-2,10,13-14H2,(H2,33,35)(H,42,43)(H,34,36,40)/t17-,19?,20?/m1/s1
InChIKeyXJYSIVGOLJYEIK-QHGAOEGBSA-N
MW593.57 g/mol
LogP4.07
Rot. Bonds6

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

2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 121455742) has the molecular formula C29H26F3N7O4 and a molecular weight of 593.57 g/mol. Its IUPAC name is 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID121455742
Molecular FormulaC29H26F3N7O4
Molecular Weight593.57 g/mol
Exact Mass593.20
IUPAC Name2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESNc1nccn2c([C@@H]3CCCN(C(=O)C4CC4C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12
InChIInChI=1S/C29H26F3N7O4/c30-29(31,32)18-7-8-34-21(12-18)36-26(40)16-5-3-15(4-6-16)22-23-24(33)35-9-11-39(23)25(37-22)17-2-1-10-38(14-17)27(41)19-13-20(19)28(42)43/h3-9,11-12,17,19-20H,1-2,10,13-14H2,(H2,33,35)(H,42,43)(H,34,36,40)/t17-,19?,20?/m1/s1
InChIKeyXJYSIVGOLJYEIK-QHGAOEGBSA-N
XLogP4.07
TPSA155.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.57
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[8-amino-3-[(3R)-1-(2,2-difluorocyclopropanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71226565
4-[8-amino-3-(1-methylpiperidin-3-yl)imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510170
4-[8-amino-3-[1-(1-hydroxycyclobutanecarbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222796
4-[8-amino-3-[(3R)-1-[3-hydroxy-2-(hydroxymethyl)-2-methylpropanoyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222837
4-[8-amino-3-[1-(3-hydroxy-2,2-dimethylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223186
benzyl (3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carboxylate
CID 90323689
4-[8-amino-3-[1-(3-methyloxetane-3-carbonyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222617
4-[8-amino-3-[(3R)-1-(3-methylsulfonylpropanoyl)piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71222721
4-[8-amino-3-[(1R,3R)-3-aminocyclohexyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 71223028
4-[8-amino-3-[(3R)-1-(cyclopropanecarbonyl)-6-methylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 144510332
4-[8-amino-3-[1-[[1-(dimethylamino)cyclopropyl]methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 123956527
4-[8-amino-3-[1-[(3-methyloxetan-3-yl)methyl]piperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 78041323

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 121455742) is 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is Nc1nccn2c([C@@H]3CCCN(C(=O)C4CC4C(=O)O)C3)nc(-c3ccc(C(=O)Nc4cc(C(F)(F)F)ccn4)cc3)c12.
What is the InChIKey of 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is XJYSIVGOLJYEIK-QHGAOEGBSA-N. The full InChI is InChI=1S/C29H26F3N7O4/c30-29(31,32)18-7-8-34-21(12-18)36-26(40)16-5-3-15(4-6-16)22-23-24(33)35-9-11-39(23)25(37-22)17-2-1-10-38(14-17)27(41)19-13-20(19)28(42)43/h3-9,11-12,17,19-20H,1-2,10,13-14H2,(H2,33,35)(H,42,43)(H,34,36,40)/t17-,19?,20?/m1/s1.
What are the key properties of 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid?
2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 593.57 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[8-amino-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 121455742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).