3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid

C25H27F3N6O3 — CID 155853422

IUPAC3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCn1ccnc1)c1nc(-c2ccn(C3CCCC3)c2)n2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N6O.C2HF3O2/c30-23(25-10-5-12-27-15-11-24-17-27)21-20-8-3-4-13-29(20)22(26-21)18-9-14-28(16-18)19-6-1-2-7-19;3-2(4,5)1(6)7/h3-4,8-9,11,13-17,19H,1-2,5-7,10,12H2,(H,25,30);(H,6,7)
InChIKeyMKEVNYGVIMIFDQ-UHFFFAOYSA-N
MW516.52 g/mol
LogP4.57
Rot. Bonds7

About 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid

3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155853422) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155853422
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCCn1ccnc1)c1nc(-c2ccn(C3CCCC3)c2)n2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N6O.C2HF3O2/c30-23(25-10-5-12-27-15-11-24-17-27)21-20-8-3-4-13-29(20)22(26-21)18-9-14-28(16-18)19-6-1-2-7-19;3-2(4,5)1(6)7/h3-4,8-9,11,13-17,19H,1-2,5-7,10,12H2,(H,25,30);(H,6,7)
InChIKeyMKEVNYGVIMIFDQ-UHFFFAOYSA-N
XLogP4.57
TPSA106.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.52
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 155853422) is 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(NCCCn1ccnc1)c1nc(-c2ccn(C3CCCC3)c2)n2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MKEVNYGVIMIFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O.C2HF3O2/c30-23(25-10-5-12-27-15-11-24-17-27)21-20-8-3-4-13-29(20)22(26-21)18-9-14-28(16-18)19-6-1-2-7-19;3-2(4,5)1(6)7/h3-4,8-9,11,13-17,19H,1-2,5-7,10,12H2,(H,25,30);(H,6,7).
What are the key properties of 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid?
3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 516.52 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyclopentylpyrrol-3-yl)-N-(3-imidazol-1-ylpropyl)imidazo[1,5-a]pyridine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155853422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).