4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide

C21H22BrN3O — CID 146487751

IUPAC4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Cc2ccc(Br)cc2)c2cccn2n1
InChIInChI=1S/C21H22BrN3O/c22-17-10-8-15(9-11-17)13-16-14-19(24-25-12-4-7-20(16)25)21(26)23-18-5-2-1-3-6-18/h4,7-12,14,18H,1-3,5-6,13H2,(H,23,26)
InChIKeyRVYPGGMBRQSUBX-UHFFFAOYSA-N
MW412.33 g/mol
LogP4.75
Rot. Bonds4

About 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide

4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide (PubChem CID 146487751) has the molecular formula C21H22BrN3O and a molecular weight of 412.33 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide.

Molecular Properties

Compound Name4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide
PubChem CID146487751
Molecular FormulaC21H22BrN3O
Molecular Weight412.33 g/mol
Exact Mass411.09
IUPAC Name4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide
SMILESO=C(NC1CCCCC1)c1cc(Cc2ccc(Br)cc2)c2cccn2n1
InChIInChI=1S/C21H22BrN3O/c22-17-10-8-15(9-11-17)13-16-14-19(24-25-12-4-7-20(16)25)21(26)23-18-5-2-1-3-6-18/h4,7-12,14,18H,1-3,5-6,13H2,(H,23,26)
InChIKeyRVYPGGMBRQSUBX-UHFFFAOYSA-N
XLogP4.75
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-(4-fluorophenyl)phenyl]methyl]-N-[(1R,2R)-2-hydroxycyclohexyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162475028
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[4-(6-oxo-1H-pyridin-3-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 169006602
N-[(1R,2R)-2-hydroxycyclohexyl]-4-[[4-(2-oxo-1H-pyridin-4-yl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 162475026
N-[(1S,2S)-2-hydroxycyclohexyl]-4-[[3-(2-methylpropylcarbamoyl)phenyl]methyl]pyrrolo[1,2-b]pyridazine-2-carboxamide
CID 154674640
4-bromo-N-cyclooctylbenzamide
CID 902872
4-bromo-N-cycloheptylbenzamide
CID 2843132
N-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-2-carboxamide
CID 53014510
2-N-cycloheptyl-6-N-cyclohexylpyridine-2,6-dicarboxamide
CID 109095319
N-cyclohexyl-1-methyl-4-[[4-(1-methylpyrazol-4-yl)phenyl]methyl]pyrrolo[2,3-b]pyridine-6-carboxamide
CID 142297464
1-[2-(4-bromophenyl)ethyl]-3-cyclopentylurea
CID 110775638
2-[3-(cycloheptylcarbamoyl)pyrazol-1-yl]acetic acid
CID 19623357
5-amino-N-cyclopentyl-1-ethylpyrazole-3-carboxamide
CID 117215420

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide?
The IUPAC name of 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide (CID 146487751) is 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide.
What is the SMILES notation for 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide?
The canonical SMILES for 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide is O=C(NC1CCCCC1)c1cc(Cc2ccc(Br)cc2)c2cccn2n1.
What is the InChIKey of 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide?
The InChIKey is RVYPGGMBRQSUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O/c22-17-10-8-15(9-11-17)13-16-14-19(24-25-12-4-7-20(16)25)21(26)23-18-5-2-1-3-6-18/h4,7-12,14,18H,1-3,5-6,13H2,(H,23,26).
What are the key properties of 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide?
4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide has a molecular weight of 412.33 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methyl]-N-cyclohexylpyrrolo[1,2-b]pyridazine-2-carboxamide is sourced from PubChem (CID 146487751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).