N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide

C23H20ClF2N5O3 — CID 146508296

IUPACN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide
SMILESCCn1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c21
InChIInChI=1S/C23H20ClF2N5O3/c1-3-31-20-17(18-5-4-10-27-30-18)11-14(12-19(20)29-21(31)13(2)32)22(33)28-15-6-8-16(9-7-15)34-23(24,25)26/h4-13,32H,3H2,1-2H3,(H,28,33)/t13-/m0/s1
InChIKeyKHXCKVMVESOBHB-ZDUSSCGKSA-N
MW487.89 g/mol
LogP4.99
Rot. Bonds7

About N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide

N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide (PubChem CID 146508296) has the molecular formula C23H20ClF2N5O3 and a molecular weight of 487.89 g/mol. Its IUPAC name is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide
PubChem CID146508296
Molecular FormulaC23H20ClF2N5O3
Molecular Weight487.89 g/mol
Exact Mass487.12
IUPAC NameN-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide
SMILESCCn1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c21
InChIInChI=1S/C23H20ClF2N5O3/c1-3-31-20-17(18-5-4-10-27-30-18)11-14(12-19(20)29-21(31)13(2)32)22(33)28-15-6-8-16(9-7-15)34-23(24,25)26/h4-13,32H,3H2,1-2H3,(H,28,33)/t13-/m0/s1
InChIKeyKHXCKVMVESOBHB-ZDUSSCGKSA-N
XLogP4.99
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.89
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide?
The IUPAC name of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide (CID 146508296) is N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide?
The canonical SMILES for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide is CCn1c([C@H](C)O)nc2cc(C(=O)Nc3ccc(OC(F)(F)Cl)cc3)cc(-c3cccnn3)c21.
What is the InChIKey of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide?
The InChIKey is KHXCKVMVESOBHB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H20ClF2N5O3/c1-3-31-20-17(18-5-4-10-27-30-18)11-14(12-19(20)29-21(31)13(2)32)22(33)28-15-6-8-16(9-7-15)34-23(24,25)26/h4-13,32H,3H2,1-2H3,(H,28,33)/t13-/m0/s1.
What are the key properties of N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide?
N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide has a molecular weight of 487.89 g/mol, XLogP of 4.99, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[chloro(difluoro)methoxy]phenyl]-1-ethyl-2-[(1S)-1-hydroxyethyl]-7-pyridazin-3-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 146508296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).