N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide

C24H21ClFN5O — CID 90413030

IUPACN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C24H21ClFN5O/c1-30-12-17(13-30)24(32)29-23-9-19(20(25)10-27-23)16-5-6-21-22(8-16)31(14-28-21)11-15-3-2-4-18(26)7-15/h2-10,14,17H,11-13H2,1H3,(H,27,29,32)
InChIKeyIJPBCBVZDGZHSA-UHFFFAOYSA-N
MW449.92 g/mol
LogP4.44
Rot. Bonds5

About N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide

N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide (PubChem CID 90413030) has the molecular formula C24H21ClFN5O and a molecular weight of 449.92 g/mol. Its IUPAC name is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide
PubChem CID90413030
Molecular FormulaC24H21ClFN5O
Molecular Weight449.92 g/mol
Exact Mass449.14
IUPAC NameN-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide
SMILESCN1CC(C(=O)Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)C1
InChIInChI=1S/C24H21ClFN5O/c1-30-12-17(13-30)24(32)29-23-9-19(20(25)10-27-23)16-5-6-21-22(8-16)31(14-28-21)11-15-3-2-4-18(26)7-15/h2-10,14,17H,11-13H2,1H3,(H,27,29,32)
InChIKeyIJPBCBVZDGZHSA-UHFFFAOYSA-N
XLogP4.44
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide?
The IUPAC name of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide (CID 90413030) is N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide.
What is the SMILES notation for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide?
The canonical SMILES for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide is CN1CC(C(=O)Nc2cc(-c3ccc4ncn(Cc5cccc(F)c5)c4c3)c(Cl)cn2)C1.
What is the InChIKey of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide?
The InChIKey is IJPBCBVZDGZHSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O/c1-30-12-17(13-30)24(32)29-23-9-19(20(25)10-27-23)16-5-6-21-22(8-16)31(14-28-21)11-15-3-2-4-18(26)7-15/h2-10,14,17H,11-13H2,1H3,(H,27,29,32).
What are the key properties of N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide?
N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide has a molecular weight of 449.92 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-4-[3-[(3-fluorophenyl)methyl]benzimidazol-5-yl]-2-pyridinyl]-1-methylazetidine-3-carboxamide is sourced from PubChem (CID 90413030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).