(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine

C22H18ClF2N5O2 — CID 172943168

IUPAC(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine
SMILESCn1c(Nc2ccc(Cl)c(C(C)(F)F)c2)nc2cc(Oc3ccnc(/C=N\O)c3)ccc21
InChIInChI=1S/C22H18ClF2N5O2/c1-22(24,25)17-10-13(3-5-18(17)23)28-21-29-19-11-15(4-6-20(19)30(21)2)32-16-7-8-26-14(9-16)12-27-31/h3-12,31H,1-2H3,(H,28,29)/b27-12-
InChIKeyLDYLNBHWZZMHGT-PPDIBHTLSA-N
MW457.87 g/mol
LogP6.08
Rot. Bonds6

About (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine

(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine (PubChem CID 172943168) has the molecular formula C22H18ClF2N5O2 and a molecular weight of 457.87 g/mol. Its IUPAC name is (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine.

Molecular Properties

Compound Name(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine
PubChem CID172943168
Molecular FormulaC22H18ClF2N5O2
Molecular Weight457.87 g/mol
Exact Mass457.11
IUPAC Name(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine
SMILESCn1c(Nc2ccc(Cl)c(C(C)(F)F)c2)nc2cc(Oc3ccnc(/C=N\O)c3)ccc21
InChIInChI=1S/C22H18ClF2N5O2/c1-22(24,25)17-10-13(3-5-18(17)23)28-21-29-19-11-15(4-6-20(19)30(21)2)32-16-7-8-26-14(9-16)12-27-31/h3-12,31H,1-2H3,(H,28,29)/b27-12-
InChIKeyLDYLNBHWZZMHGT-PPDIBHTLSA-N
XLogP6.08
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.87
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91351416
4-[2-[4-chloro-3-(trifluoromethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-(3-methoxypropyl)pyridine-2-carboxamide
CID 22040431
(NZ)-N-[[4-[3-amino-4-(methylamino)phenoxy]-2-pyridinyl]methylidene]hydroxylamine;(NZ)-N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine;1-bromo-4-isothiocyanatobenzene;methanol
CID 172944146
5-[(2-amino-4-pyridinyl)oxy]-N-(4-chlorophenyl)-1-methylbenzimidazol-2-amine
CID 69290969
4-[2-(2,3-dihydro-1H-inden-5-ylamino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 90769463
1-[4-[2-(3-tert-butyl-4-chloroanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-4-(1-propan-2-ylpiperidin-4-yl)butan-2-one
CID 148735677
4-[1-methyl-2-(3-propan-2-yloxyanilino)benzimidazol-5-yl]oxypyridine-2-carbaldehyde
CID 91490598
4-[2-[4-chloro-3-(2-oxopropyl)anilino]-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
CID 158016312
N-methyl-4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxypyridine-2-carboxamide
CID 22041171
tert-butyl 4-[2-(4-fluoroanilino)-1-methylbenzimidazol-5-yl]oxypyridine-2-carboxylate
CID 21037368
N-[4-[2-[4-chloro-3-(furan-3-yl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 59790180
2-[[4-[1-methyl-2-[4-(trifluoromethyl)anilino]benzimidazol-5-yl]oxy-2-pyridinyl]amino]acetamide
CID 69035653

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine?
The IUPAC name of (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine (CID 172943168) is (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine.
What is the SMILES notation for (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine?
The canonical SMILES for (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine is Cn1c(Nc2ccc(Cl)c(C(C)(F)F)c2)nc2cc(Oc3ccnc(/C=N\O)c3)ccc21.
What is the InChIKey of (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine?
The InChIKey is LDYLNBHWZZMHGT-PPDIBHTLSA-N. The full InChI is InChI=1S/C22H18ClF2N5O2/c1-22(24,25)17-10-13(3-5-18(17)23)28-21-29-19-11-15(4-6-20(19)30(21)2)32-16-7-8-26-14(9-16)12-27-31/h3-12,31H,1-2H3,(H,28,29)/b27-12-.
What are the key properties of (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine?
(NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine has a molecular weight of 457.87 g/mol, XLogP of 6.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-[[4-[2-[4-chloro-3-(1,1-difluoroethyl)anilino]-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methylidene]hydroxylamine is sourced from PubChem (CID 172943168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).