N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide

C19H21ClN6O — CID 118228893

IUPACN-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccnnc3)n(C3CCCCNC3)c2c1Cl
InChIInChI=1S/C19H21ClN6O/c1-12-5-6-15-17(16(12)20)26(14-4-2-3-8-21-11-14)19(24-15)25-18(27)13-7-9-22-23-10-13/h5-7,9-10,14,21H,2-4,8,11H2,1H3,(H,24,25,27)
InChIKeyQNFCPIUSNPNBSU-UHFFFAOYSA-N
MW384.87 g/mol
LogP3.36
Rot. Bonds3

About N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide

N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide (PubChem CID 118228893) has the molecular formula C19H21ClN6O and a molecular weight of 384.87 g/mol. Its IUPAC name is N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
PubChem CID118228893
Molecular FormulaC19H21ClN6O
Molecular Weight384.87 g/mol
Exact Mass384.15
IUPAC NameN-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide
SMILESCc1ccc2nc(NC(=O)c3ccnnc3)n(C3CCCCNC3)c2c1Cl
InChIInChI=1S/C19H21ClN6O/c1-12-5-6-15-17(16(12)20)26(14-4-2-3-8-21-11-14)19(24-15)25-18(27)13-7-9-22-23-10-13/h5-7,9-10,14,21H,2-4,8,11H2,1H3,(H,24,25,27)
InChIKeyQNFCPIUSNPNBSU-UHFFFAOYSA-N
XLogP3.36
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.87
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
The IUPAC name of N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide (CID 118228893) is N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide.
What is the SMILES notation for N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
The canonical SMILES for N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide is Cc1ccc2nc(NC(=O)c3ccnnc3)n(C3CCCCNC3)c2c1Cl.
What is the InChIKey of N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
The InChIKey is QNFCPIUSNPNBSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN6O/c1-12-5-6-15-17(16(12)20)26(14-4-2-3-8-21-11-14)19(24-15)25-18(27)13-7-9-22-23-10-13/h5-7,9-10,14,21H,2-4,8,11H2,1H3,(H,24,25,27).
What are the key properties of N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide?
N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide has a molecular weight of 384.87 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(azepan-3-yl)-7-chloro-6-methylbenzimidazol-2-yl]pyridazine-4-carboxamide is sourced from PubChem (CID 118228893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).