N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C26H28F3N7O2 — CID 157042111

IUPACN-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCCCC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C26H28F3N7O2/c1-16(37)31-23-13-19(10-11-30-23)38-18-8-9-20-21(12-18)35(2)25(32-20)33-24-14-22(26(27,28)29)36(34-24)15-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H,30,31,37)(H,32,33,34)
InChIKeyINQSMZHIFDFIOV-UHFFFAOYSA-N
MW527.55 g/mol
LogP6.26
Rot. Bonds7

About N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042111) has the molecular formula C26H28F3N7O2 and a molecular weight of 527.55 g/mol. Its IUPAC name is N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042111
Molecular FormulaC26H28F3N7O2
Molecular Weight527.55 g/mol
Exact Mass527.23
IUPAC NameN-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCCCC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C26H28F3N7O2/c1-16(37)31-23-13-19(10-11-30-23)38-18-8-9-20-21(12-18)35(2)25(32-20)33-24-14-22(26(27,28)29)36(34-24)15-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H,30,31,37)(H,32,33,34)
InChIKeyINQSMZHIFDFIOV-UHFFFAOYSA-N
XLogP6.26
TPSA98.89 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.55
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[2-[[5-tert-butyl-1-[[(3R)-1-(2-fluoroethyl)pyrrolidin-3-yl]methyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 157042119
N-[4-[2-[[6-(2-hydroxyethylamino)-2-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 166834017
N-[4-[3-methyl-2-[[1,1,2-trimethyl-3-oxo-7-(trifluoromethyl)isoindol-5-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157041526
N-[4-[2-[[5-tert-butyl-1-(cyanomethyl)pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 157041548
N-[4-[2-[[5-tert-butyl-1-[[(3R)-oxolan-3-yl]methyl]pyrazol-3-yl]amino]-1,7-dimethylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]acetamide
CID 167271446
N-[4-[2-[[5-tert-butyl-1-[(2S)-3-hydroxy-2-methylpropyl]pyrazol-3-yl]amino]-1-methylimidazo[4,5-b]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 157041676
1-[4-[2-[[5-tert-butyl-1-[(3R)-oxolan-3-yl]pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]propan-2-one
CID 167577306
6-[(2-amino-4-pyridinyl)oxy]-N-[5-tert-butyl-1-(hydroperoxymethyl)pyrazol-3-yl]-1-methylbenzimidazol-2-amine
CID 157041590
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3,4-dimethylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide;N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 165042495
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]-1-methylpiperidine-4-carboxamide
CID 148623081
N-[4-[2-[[5-(azetidin-1-yl)-2-oxo-1-propan-2-yl-3-pyridinyl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide
CID 157041917
N-[4-[1-methyl-2-[[1-[(3S)-oxolan-3-yl]-5-(1,1,2,2,2-pentafluoroethyl)pyrazol-3-yl]amino]imidazo[4,5-c]pyridin-6-yl]oxy-2-pyridinyl]cyclopropanecarboxamide
CID 172834045

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157042111) is N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCCCC5)n4)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is INQSMZHIFDFIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O2/c1-16(37)31-23-13-19(10-11-30-23)38-18-8-9-20-21(12-18)35(2)25(32-20)33-24-14-22(26(27,28)29)36(34-24)15-17-6-4-3-5-7-17/h8-14,17H,3-7,15H2,1-2H3,(H,30,31,37)(H,32,33,34).
What are the key properties of N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 527.55 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[1-(cyclohexylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).