4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

C29H29F3N8O2 — CID 123858999

IUPAC4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCn1ncc(CO)c1CCCCc1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C29H29F3N8O2/c1-2-40-22(20(17-41)16-36-40)5-3-4-6-24-38-25(26-27(33)35-13-14-39(24)26)18-7-9-19(10-8-18)28(42)37-23-15-21(11-12-34-23)29(30,31)32/h7-16,41H,2-6,17H2,1H3,(H2,33,35)(H,34,37,42)
InChIKeyIDTWIJLIHNVOQJ-UHFFFAOYSA-N
MW578.60 g/mol
LogP4.92
Rot. Bonds10

About 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide

4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (PubChem CID 123858999) has the molecular formula C29H29F3N8O2 and a molecular weight of 578.60 g/mol. Its IUPAC name is 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
PubChem CID123858999
Molecular FormulaC29H29F3N8O2
Molecular Weight578.60 g/mol
Exact Mass578.24
IUPAC Name4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide
SMILESCCn1ncc(CO)c1CCCCc1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12
InChIInChI=1S/C29H29F3N8O2/c1-2-40-22(20(17-41)16-36-40)5-3-4-6-24-38-25(26-27(33)35-13-14-39(24)26)18-7-9-19(10-8-18)28(42)37-23-15-21(11-12-34-23)29(30,31)32/h7-16,41H,2-6,17H2,1H3,(H2,33,35)(H,34,37,42)
InChIKeyIDTWIJLIHNVOQJ-UHFFFAOYSA-N
XLogP4.92
TPSA136.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.60
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide with MolForge

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Related Compounds

4-(8-amino-3-((6R,8aS)-octahydroindolizin-6-yl)imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 76902377
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
US10087188, Example 46
CID 90283189
N-[6-(2-hydroxypropan-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 91933887
US9862707, Example 33
CID 118393878
N-[6-(hydroxymethyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]-3-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzamide
CID 118408591
US10087188, Example 1
CID 121454909
US10087188, Example 13
CID 121454977
US10087188, Example 30
CID 121454982
US10087188, Example 168
CID 121455523
(1R,3r,5S,6s)-3-[8-amino-1-(4-{[4-(trifluoromethyl) pyridin-2-yl]carbamoyl}phenyl) imidazo[1,5-a]pyrazin-3-yl]bicyclo[3.1.0] hexane-6-carboxylic acid
CID 121455572
US10087188, Example 80
CID 121455652

Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The IUPAC name of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide (CID 123858999) is 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The canonical SMILES for 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is CCn1ncc(CO)c1CCCCc1nc(-c2ccc(C(=O)Nc3cc(C(F)(F)F)ccn3)cc2)c2c(N)nccn12.
What is the InChIKey of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
The InChIKey is IDTWIJLIHNVOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F3N8O2/c1-2-40-22(20(17-41)16-36-40)5-3-4-6-24-38-25(26-27(33)35-13-14-39(24)26)18-7-9-19(10-8-18)28(42)37-23-15-21(11-12-34-23)29(30,31)32/h7-16,41H,2-6,17H2,1H3,(H2,33,35)(H,34,37,42).
What are the key properties of 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide?
4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide has a molecular weight of 578.60 g/mol, XLogP of 4.92, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-3-[4-[1-ethyl-4-(hydroxymethyl)pyrazol-5-yl]butyl]imidazo[1,5-a]pyrazin-1-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]benzamide is sourced from PubChem (CID 123858999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).