N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

C26H27F3N6O4 — CID 126732103

IUPACN-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(OCC)c(NC=O)c32)C1
InChIInChI=1S/C26H27F3N6O4/c1-3-21(37)34-12-6-5-7-17(14-34)35-23-18(8-9-19(39-4-2)22(23)31-15-36)32-25(35)33-24(38)16-10-11-30-20(13-16)26(27,28)29/h3,8-11,13,15,17H,1,4-7,12,14H2,2H3,(H,31,36)(H,32,33,38)
InChIKeyJAPIYYCBIYEFEM-UHFFFAOYSA-N
MW544.53 g/mol
LogP4.41
Rot. Bonds8

About N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 126732103) has the molecular formula C26H27F3N6O4 and a molecular weight of 544.53 g/mol. Its IUPAC name is N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID126732103
Molecular FormulaC26H27F3N6O4
Molecular Weight544.53 g/mol
Exact Mass544.20
IUPAC NameN-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(OCC)c(NC=O)c32)C1
InChIInChI=1S/C26H27F3N6O4/c1-3-21(37)34-12-6-5-7-17(14-34)35-23-18(8-9-19(39-4-2)22(23)31-15-36)32-25(35)33-24(38)16-10-11-30-20(13-16)26(27,28)29/h3,8-11,13,15,17H,1,4-7,12,14H2,2H3,(H,31,36)(H,32,33,38)
InChIKeyJAPIYYCBIYEFEM-UHFFFAOYSA-N
XLogP4.41
TPSA118.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The IUPAC name of N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 126732103) is N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCCC(n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(OCC)c(NC=O)c32)C1.
What is the InChIKey of N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
The InChIKey is JAPIYYCBIYEFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N6O4/c1-3-21(37)34-12-6-5-7-17(14-34)35-23-18(8-9-19(39-4-2)22(23)31-15-36)32-25(35)33-24(38)16-10-11-30-20(13-16)26(27,28)29/h3,8-11,13,15,17H,1,4-7,12,14H2,2H3,(H,31,36)(H,32,33,38).
What are the key properties of N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?
N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 544.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-ethoxy-7-formamido-1-(1-prop-2-enoylazepan-3-yl)benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 126732103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).