N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

About N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide

N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (PubChem CID 146513070) has the molecular formula C26H25ClF3N5O4 and a molecular weight of 563.96 g/mol. Its IUPAC name is N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name	N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
PubChem CID	146513070
Molecular Formula	C26H25ClF3N5O4
Molecular Weight	563.96 g/mol
Exact Mass	563.15
IUPAC Name	N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide
SMILES	C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(OC4COC4)c(Cl)c32)C1
InChI	InChI=1S/C26H25ClF3N5O4/c1-2-21(36)34-10-4-3-5-16(12-34)35-23-18(6-7-19(22(23)27)39-17-13-38-14-17)32-25(35)33-24(37)15-8-9-31-20(11-15)26(28,29)30/h2,6-9,11,16-17H,1,3-5,10,12-14H2,(H,32,33,37)/t16-/m1/s1
InChIKey	MKVJMJGCAZBRFR-MRXNPFEDSA-N
XLogP	4.87
TPSA	98.58 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The IUPAC name of N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide (CID 146513070) is N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide.

What is the SMILES notation for N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The canonical SMILES for N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)(F)F)c3)nc3ccc(OC4COC4)c(Cl)c32)C1.

What is the InChIKey of N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

The InChIKey is MKVJMJGCAZBRFR-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H25ClF3N5O4/c1-2-21(36)34-10-4-3-5-16(12-34)35-23-18(6-7-19(22(23)27)39-17-13-38-14-17)32-25(35)33-24(37)15-8-9-31-20(11-15)26(28,29)30/h2,6-9,11,16-17H,1,3-5,10,12-14H2,(H,32,33,37)/t16-/m1/s1.

What are the key properties of N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide?

N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide has a molecular weight of 563.96 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-chloro-6-(oxetan-3-yloxy)-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]-2-(trifluoromethyl)pyridine-4-carboxamide is sourced from PubChem (CID 146513070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).