N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide

C18H16F3N5O — CID 123394929

IUPACN-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCN(c1cc(NC(=O)C2CC2F)c2ncn(C)c2c1)c1ccc(F)nc1F
InChIInChI=1S/C18H16F3N5O/c1-25-8-22-16-12(23-18(27)10-7-11(10)19)5-9(6-14(16)25)26(2)13-3-4-15(20)24-17(13)21/h3-6,8,10-11H,7H2,1-2H3,(H,23,27)
InChIKeyCCMUKOQWYAEMAE-UHFFFAOYSA-N
MW375.35 g/mol
LogP3.31
Rot. Bonds4

About N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide

N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 123394929) has the molecular formula C18H16F3N5O and a molecular weight of 375.35 g/mol. Its IUPAC name is N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID123394929
Molecular FormulaC18H16F3N5O
Molecular Weight375.35 g/mol
Exact Mass375.13
IUPAC NameN-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
SMILESCN(c1cc(NC(=O)C2CC2F)c2ncn(C)c2c1)c1ccc(F)nc1F
InChIInChI=1S/C18H16F3N5O/c1-25-8-22-16-12(23-18(27)10-7-11(10)19)5-9(6-14(16)25)26(2)13-3-4-15(20)24-17(13)21/h3-6,8,10-11H,7H2,1-2H3,(H,23,27)
InChIKeyCCMUKOQWYAEMAE-UHFFFAOYSA-N
XLogP3.31
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.35
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(6-cyano-4-methyl-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 118235331
cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 123171462
N-[6-[(3-ethyl-2-fluoro-4-pyridinyl)-methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 145234589
cis-(1R,2R)-N-[6-(4-cyano-N,2-dimethylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 126494518
(2R)-N-[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 135293094
N-[6-[(6-cyano-4-ethyl-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]cyclopropanecarboxamide;5-[[7-(cyclopropanecarbonylamino)-3-methylbenzimidazol-5-yl]-methylamino]-4-ethylpyridine-2-carboxamide
CID 161369378
cis-(1R,2R)-N-[6-[(6-cyano-4-ethyl-3-pyridinyl)-prop-2-enylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 126494871
cis-(1R,2R)-N-[6-(5-ethynyl-2-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 126494701
cis-(1R,2R)-N-[6-(5-cyano-N,2-dimethylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane
CID 145234584
cis-(1R,2R)-N-[6-(5-cyano-2-methylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluoro-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide;ethane;molecular hydrogen
CID 145234568
N-[6-(2-ethyl-4-fluoroanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]cyclopropanecarboxamide
CID 126494685
4-[(7-amino-3-methylbenzimidazol-5-yl)-methylamino]-3-fluorobenzonitrile
CID 118246150

Frequently Asked Questions

What is the IUPAC name of N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide (CID 123394929) is N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide is CN(c1cc(NC(=O)C2CC2F)c2ncn(C)c2c1)c1ccc(F)nc1F.
What is the InChIKey of N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is CCMUKOQWYAEMAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O/c1-25-8-22-16-12(23-18(27)10-7-11(10)19)5-9(6-14(16)25)26(2)13-3-4-15(20)24-17(13)21/h3-6,8,10-11H,7H2,1-2H3,(H,23,27).
What are the key properties of N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 375.35 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 123394929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).