4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

C22H18ClF2N5O2 — CID 142815596

IUPAC4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(C)(F)F)c4)[nH]c3c2)ccn1
InChIInChI=1S/C22H18ClF2N5O2/c1-22(24,25)15-9-12(3-5-16(15)23)28-21-29-17-6-4-13(10-18(17)30-21)32-14-7-8-27-19(11-14)20(31)26-2/h3-11H,1-2H3,(H,26,31)(H2,28,29,30)
InChIKeyVPSGNHNESYNWJO-UHFFFAOYSA-N
MW457.87 g/mol
LogP5.62
Rot. Bonds6

About 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide

4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (PubChem CID 142815596) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
PubChem CID142815596
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(C)(F)F)c4)[nH]c3c2)ccn1
InChIInChI=1S/C22H18ClF2N5O2/c1-22(24,25)15-9-12(3-5-16(15)23)28-21-29-17-6-4-13(10-18(17)30-21)32-14-7-8-27-19(11-14)20(31)26-2/h3-11H,1-2H3,(H,26,31)(H2,28,29,30)
InChIKeyVPSGNHNESYNWJO-UHFFFAOYSA-N
XLogP5.62
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[[2-[4-chloro-3-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-2-pyridinyl]ethanone
CID 118886684
4-[[2-(4-tert-butylanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 22040656
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037137
tert-butyl 4-[[2-chloro-5-[[6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-benzimidazol-2-yl]amino]phenyl]methyl]piperazine-1-carboxylate
CID 69019072
N-methyl-4-[[2-[3-[3-(trifluoromethyl)-4-pyridinyl]anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide;molecular hydrogen
CID 159099753
4-[[2-(2-fluoroanilino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 21037145
4-[[2-(cyclohexylmethylamino)-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide
CID 71019338
N-[4-chloro-3-(trifluoromethyl)phenyl]-6-[[2-[5-(trifluoromethyl)-1H-imidazol-2-yl]-4-pyridinyl]oxy]-1H-benzimidazol-2-amine
CID 89375601
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide;hydrate
CID 161220232
4-[4-[[4-chloro-3-(trifluoromethyl)anilino]methylamino]-3-fluorophenoxy]-N-methylpyridine-2-carboxamide
CID 161220233
4-[[2-[2-chloro-5-(trifluoromethyl)anilino]-3H-benzimidazol-5-yl]oxy]pyridine-2-carboxamide
CID 143028856
4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide;ethane;ethenylphosphane
CID 143776464

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide (CID 142815596) is 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3nc(Nc4ccc(Cl)c(C(C)(F)F)c4)[nH]c3c2)ccn1.
What is the InChIKey of 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
The InChIKey is VPSGNHNESYNWJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-22(24,25)15-9-12(3-5-16(15)23)28-21-29-17-6-4-13(10-18(17)30-21)32-14-7-8-27-19(11-14)20(31)26-2/h3-11H,1-2H3,(H,26,31)(H2,28,29,30).
What are the key properties of 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide?
4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide has a molecular weight of 457.87 g/mol, XLogP of 5.62, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-3H-benzimidazol-5-yl]oxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 142815596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).