N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide

C22H17BrN6O — CID 154616338

IUPACN-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
SMILESCC(NC(=O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1cccc(Br)c1
InChIInChI=1S/C22H17BrN6O/c1-12(14-3-2-4-15(23)9-14)25-22(30)21-26-18-10-16-17(11-19(18)27-21)28-29-20(16)13-5-7-24-8-6-13/h2-12,28-29H,1H3,(H,25,30)
InChIKeyYVANCKWNTHUNPL-UHFFFAOYSA-N
MW461.32 g/mol
LogP4.75
Rot. Bonds4

About N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide

N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide (PubChem CID 154616338) has the molecular formula C22H17BrN6O and a molecular weight of 461.32 g/mol. Its IUPAC name is N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide.

Molecular Properties

Compound NameN-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
PubChem CID154616338
Molecular FormulaC22H17BrN6O
Molecular Weight461.32 g/mol
Exact Mass460.06
IUPAC NameN-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
SMILESCC(NC(=O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1cccc(Br)c1
InChIInChI=1S/C22H17BrN6O/c1-12(14-3-2-4-15(23)9-14)25-22(30)21-26-18-10-16-17(11-19(18)27-21)28-29-20(16)13-5-7-24-8-6-13/h2-12,28-29H,1H3,(H,25,30)
InChIKeyYVANCKWNTHUNPL-UHFFFAOYSA-N
XLogP4.75
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.32
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-aminophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616337
N-(3,3-dimethylbutan-2-yl)-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 154616331
3-pyridin-4-yl-N-[(1R)-1-(1,3-thiazol-2-yl)ethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573612
N-[(S)-cyano(phenyl)methyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573198
N-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138559774
N-(1-methoxypropan-2-yl)-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138573398
N-[(1R)-1-cyclohexylethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 138559882
[[(1R)-1-(3-chlorophenyl)ethyl]amino]-(3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazol-6-yl)methanol
CID 155073594
3-[4-(oxomethylidene)cyclohexen-1-yl]-N-[(1R)-1-phenylethyl]-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide
CID 176538799
N-[1-(3-propan-2-ylphenyl)ethyl]-3-pyridin-4-yl-1-trityl-2H-imidazo[4,5-f]indazole-6-carboxamide
CID 154616368
N-[1-(3-bromophenyl)ethyl]-3-fluoropyridine-4-carboxamide
CID 64949894
N-[1-(3-bromophenyl)ethyl]-4-chloropyridine-3-carboxamide
CID 81227386

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The IUPAC name of N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide (CID 154616338) is N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide.
What is the SMILES notation for N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The canonical SMILES for N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide is CC(NC(=O)c1nc2cc3[nH][nH]c(-c4ccncc4)c3cc2n1)c1cccc(Br)c1.
What is the InChIKey of N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
The InChIKey is YVANCKWNTHUNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrN6O/c1-12(14-3-2-4-15(23)9-14)25-22(30)21-26-18-10-16-17(11-19(18)27-21)28-29-20(16)13-5-7-24-8-6-13/h2-12,28-29H,1H3,(H,25,30).
What are the key properties of N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide?
N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide has a molecular weight of 461.32 g/mol, XLogP of 4.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-bromophenyl)ethyl]-3-pyridin-4-yl-1,2-dihydroimidazo[4,5-f]indazole-6-carboxamide is sourced from PubChem (CID 154616338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).