4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide

C30H26FN9O — CID 53316639

IUPAC4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide
SMILESNc1nccn2c(C3CCC(C(=O)Nc4ncn[nH]4)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12
InChIInChI=1S/C30H26FN9O/c31-23-21(12-10-18-11-13-22(36-24(18)23)17-4-2-1-3-5-17)25-26-27(32)33-14-15-40(26)28(37-25)19-6-8-20(9-7-19)29(41)38-30-34-16-35-39-30/h1-5,10-16,19-20H,6-9H2,(H2,32,33)(H2,34,35,38,39,41)
InChIKeyHRPGTNDFPPKQOL-UHFFFAOYSA-N
MW547.60 g/mol
LogP5.36
Rot. Bonds5

About 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide

4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide (PubChem CID 53316639) has the molecular formula C30H26FN9O and a molecular weight of 547.60 g/mol. Its IUPAC name is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide
PubChem CID53316639
Molecular FormulaC30H26FN9O
Molecular Weight547.60 g/mol
Exact Mass547.22
IUPAC Name4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide
SMILESNc1nccn2c(C3CCC(C(=O)Nc4ncn[nH]4)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12
InChIInChI=1S/C30H26FN9O/c31-23-21(12-10-18-11-13-22(36-24(18)23)17-4-2-1-3-5-17)25-26-27(32)33-14-15-40(26)28(37-25)19-6-8-20(9-7-19)29(41)38-30-34-16-35-39-30/h1-5,10-16,19-20H,6-9H2,(H2,32,33)(H2,34,35,38,39,41)
InChIKeyHRPGTNDFPPKQOL-UHFFFAOYSA-N
XLogP5.36
TPSA139.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 55.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide (CID 53316639) is 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide is Nc1nccn2c(C3CCC(C(=O)Nc4ncn[nH]4)CC3)nc(-c3ccc4ccc(-c5ccccc5)nc4c3F)c12.
What is the InChIKey of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
The InChIKey is HRPGTNDFPPKQOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN9O/c31-23-21(12-10-18-11-13-22(36-24(18)23)17-4-2-1-3-5-17)25-26-27(32)33-14-15-40(26)28(37-25)19-6-8-20(9-7-19)29(41)38-30-34-16-35-39-30/h1-5,10-16,19-20H,6-9H2,(H2,32,33)(H2,34,35,38,39,41).
What are the key properties of 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide?
4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide has a molecular weight of 547.60 g/mol, XLogP of 5.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-amino-1-(8-fluoro-2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-3-yl]-N-(1H-1,2,4-triazol-5-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 53316639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).