1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one

C23H26ClN5O — CID 72703768

IUPAC1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
SMILESCc1cccc2c1n(C1CC1)c(=O)n2Cc1nc2nc(Cl)ccc2n1CCC(C)C
InChIInChI=1S/C23H26ClN5O/c1-14(2)11-12-27-18-9-10-19(24)25-22(18)26-20(27)13-28-17-6-4-5-15(3)21(17)29(23(28)30)16-7-8-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3
InChIKeyXXTLGNGMZGHXGH-UHFFFAOYSA-N
MW423.95 g/mol
LogP4.94
Rot. Bonds6

About 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one

1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one (PubChem CID 72703768) has the molecular formula C23H26ClN5O and a molecular weight of 423.95 g/mol. Its IUPAC name is 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
PubChem CID72703768
Molecular FormulaC23H26ClN5O
Molecular Weight423.95 g/mol
Exact Mass423.18
IUPAC Name1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one
SMILESCc1cccc2c1n(C1CC1)c(=O)n2Cc1nc2nc(Cl)ccc2n1CCC(C)C
InChIInChI=1S/C23H26ClN5O/c1-14(2)11-12-27-18-9-10-19(24)25-22(18)26-20(27)13-28-17-6-4-5-15(3)21(17)29(23(28)30)16-7-8-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3
InChIKeyXXTLGNGMZGHXGH-UHFFFAOYSA-N
XLogP4.94
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.95
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?
The IUPAC name of 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one (CID 72703768) is 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?
The canonical SMILES for 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one is Cc1cccc2c1n(C1CC1)c(=O)n2Cc1nc2nc(Cl)ccc2n1CCC(C)C.
What is the InChIKey of 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?
The InChIKey is XXTLGNGMZGHXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN5O/c1-14(2)11-12-27-18-9-10-19(24)25-22(18)26-20(27)13-28-17-6-4-5-15(3)21(17)29(23(28)30)16-7-8-16/h4-6,9-10,14,16H,7-8,11-13H2,1-3H3.
What are the key properties of 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one?
1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one has a molecular weight of 423.95 g/mol, XLogP of 4.94, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-chloro-1-(3-methylbutyl)imidazo[4,5-b]pyridin-2-yl]methyl]-3-cyclopropyl-4-methylbenzimidazol-2-one is sourced from PubChem (CID 72703768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).