N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

C25H26F3N7O3 — CID 157042438

IUPACN-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCOCC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C25H26F3N7O3/c1-15(36)30-22-12-18(5-8-29-22)38-17-3-4-19-20(11-17)34(2)24(31-19)32-23-13-21(25(26,27)28)35(33-23)14-16-6-9-37-10-7-16/h3-5,8,11-13,16H,6-7,9-10,14H2,1-2H3,(H,29,30,36)(H,31,32,33)
InChIKeyNINNBHVSQLCTAP-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.10
Rot. Bonds7

About N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide

N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (PubChem CID 157042438) has the molecular formula C25H26F3N7O3 and a molecular weight of 529.52 g/mol. Its IUPAC name is N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
PubChem CID157042438
Molecular FormulaC25H26F3N7O3
Molecular Weight529.52 g/mol
Exact Mass529.20
IUPAC NameN-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide
SMILESCC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCOCC5)n4)n(C)c3c2)ccn1
InChIInChI=1S/C25H26F3N7O3/c1-15(36)30-22-12-18(5-8-29-22)38-17-3-4-19-20(11-17)34(2)24(31-19)32-23-13-21(25(26,27)28)35(33-23)14-16-6-9-37-10-7-16/h3-5,8,11-13,16H,6-7,9-10,14H2,1-2H3,(H,29,30,36)(H,31,32,33)
InChIKeyNINNBHVSQLCTAP-UHFFFAOYSA-N
XLogP5.10
TPSA108.12 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 24767979
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CID 57568659
1-[(3R,5S)-4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-5-methoxyphenyl]-3,5-dimethylpiperazin-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The IUPAC name of N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide (CID 157042438) is N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide.
What is the SMILES notation for N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The canonical SMILES for N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is CC(=O)Nc1cc(Oc2ccc3nc(Nc4cc(C(F)(F)F)n(CC5CCOCC5)n4)n(C)c3c2)ccn1.
What is the InChIKey of N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
The InChIKey is NINNBHVSQLCTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N7O3/c1-15(36)30-22-12-18(5-8-29-22)38-17-3-4-19-20(11-17)34(2)24(31-19)32-23-13-21(25(26,27)28)35(33-23)14-16-6-9-37-10-7-16/h3-5,8,11-13,16H,6-7,9-10,14H2,1-2H3,(H,29,30,36)(H,31,32,33).
What are the key properties of N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide?
N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide has a molecular weight of 529.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methyl-2-[[1-(oxan-4-ylmethyl)-5-(trifluoromethyl)pyrazol-3-yl]amino]benzimidazol-5-yl]oxy-2-pyridinyl]acetamide is sourced from PubChem (CID 157042438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).