cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide

C20H16ClF2N5O — CID 123171462

IUPACcis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
SMILES[C-]#[N+]c1cc(F)c(N(C)c2cc(NC(=O)[C@H]3C[C@H]3F)c3ncn(C)c3c2)c(Cl)c1
InChIInChI=1S/C20H16ClF2N5O/c1-24-10-4-13(21)19(15(23)5-10)28(3)11-6-16(26-20(29)12-8-14(12)22)18-17(7-11)27(2)9-25-18/h4-7,9,12,14H,8H2,2-3H3,(H,26,29)/t12-,14+/m0/s1
InChIKeyZIWGERKZPSVNRJ-GXTWGEPZSA-N
MW415.83 g/mol
LogP4.98
Rot. Bonds4

About cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide

cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide (PubChem CID 123171462) has the molecular formula C20H16ClF2N5O and a molecular weight of 415.83 g/mol. Its IUPAC name is cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
PubChem CID123171462
Molecular FormulaC20H16ClF2N5O
Molecular Weight415.83 g/mol
Exact Mass415.10
IUPAC Namecis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
SMILES[C-]#[N+]c1cc(F)c(N(C)c2cc(NC(=O)[C@H]3C[C@H]3F)c3ncn(C)c3c2)c(Cl)c1
InChIInChI=1S/C20H16ClF2N5O/c1-24-10-4-13(21)19(15(23)5-10)28(3)11-6-16(26-20(29)12-8-14(12)22)18-17(7-11)27(2)9-25-18/h4-7,9,12,14H,8H2,2-3H3,(H,26,29)/t12-,14+/m0/s1
InChIKeyZIWGERKZPSVNRJ-GXTWGEPZSA-N
XLogP4.98
TPSA54.52 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.83
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(2,6-difluoro-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 123394929
N-[6-[(6-cyano-4-methyl-3-pyridinyl)-methylamino]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 118235331
(2R)-N-[6-[(6-cyano-4-methyl-3-pyridinyl)oxy]-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 135293094
N-[6-[(3-ethyl-2-fluoro-4-pyridinyl)-methylamino]-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 145234589
7-chloro-5-(2,6-difluoro-4-isocyanophenoxy)-3-methylimidazo[4,5-b]pyridine
CID 160552968
cis-(1R,2R)-N-[6-(4-cyano-N,2-dimethylanilino)-1-methylimidazo[4,5-c]pyridin-4-yl]-2-fluorocyclopropane-1-carboxamide
CID 126494518
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-(1S,2S)-N-[5-[5-chloro-6-fluoro-7-[methyl(pyridin-4-yl)amino]-1H-indazol-4-yl]pyrazolo[1,5-a]pyridin-2-yl]-2-fluorocyclopropane-1-carboxamide
CID 164718045
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)-2-fluoro-N-[3-(5-fluoro-4-methyl-3-pyridinyl)-1-methyl-2-oxo-1,6-naphthyridin-7-yl]cyclopropane-1-carboxamide
CID 166123747
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-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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide (CID 123171462) is cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide is [C-]#[N+]c1cc(F)c(N(C)c2cc(NC(=O)[C@H]3C[C@H]3F)c3ncn(C)c3c2)c(Cl)c1.
What is the InChIKey of cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
The InChIKey is ZIWGERKZPSVNRJ-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H16ClF2N5O/c1-24-10-4-13(21)19(15(23)5-10)28(3)11-6-16(26-20(29)12-8-14(12)22)18-17(7-11)27(2)9-25-18/h4-7,9,12,14H,8H2,2-3H3,(H,26,29)/t12-,14+/m0/s1.
What are the key properties of cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide?
cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide has a molecular weight of 415.83 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2R)-N-[6-(2-chloro-6-fluoro-4-isocyano-N-methylanilino)-1-methylbenzimidazol-4-yl]-2-fluorocyclopropane-1-carboxamide is sourced from PubChem (CID 123171462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).