2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide

C28H30F2IN5O4 — CID 118401941

IUPAC2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(CI)c32)C1
InChIInChI=1S/C28H30F2IN5O4/c1-2-24(37)35-11-4-3-5-18(15-35)36-25-20(14-31)23(40-19-9-12-39-16-19)7-6-21(25)33-28(36)34-27(38)17-8-10-32-22(13-17)26(29)30/h2,6-8,10,13,18-19,26H,1,3-5,9,11-12,14-16H2,(H,33,34,38)/t18-,19-/m1/s1
InChIKeyQVUBEJPQPOEUSK-RTBURBONSA-N
MW665.48 g/mol
LogP5.46
Rot. Bonds8

About 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide

2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide (PubChem CID 118401941) has the molecular formula C28H30F2IN5O4 and a molecular weight of 665.48 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
PubChem CID118401941
Molecular FormulaC28H30F2IN5O4
Molecular Weight665.48 g/mol
Exact Mass665.13
IUPAC Name2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide
SMILESC=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(CI)c32)C1
InChIInChI=1S/C28H30F2IN5O4/c1-2-24(37)35-11-4-3-5-18(15-35)36-25-20(14-31)23(40-19-9-12-39-16-19)7-6-21(25)33-28(36)34-27(38)17-8-10-32-22(13-17)26(29)30/h2,6-8,10,13,18-19,26H,1,3-5,9,11-12,14-16H2,(H,33,34,38)/t18-,19-/m1/s1
InChIKeyQVUBEJPQPOEUSK-RTBURBONSA-N
XLogP5.46
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.48
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide (CID 118401941) is 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide is C=CC(=O)N1CCCC[C@@H](n2c(NC(=O)c3ccnc(C(F)F)c3)nc3ccc(O[C@@H]4CCOC4)c(CI)c32)C1.
What is the InChIKey of 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide?
The InChIKey is QVUBEJPQPOEUSK-RTBURBONSA-N. The full InChI is InChI=1S/C28H30F2IN5O4/c1-2-24(37)35-11-4-3-5-18(15-35)36-25-20(14-31)23(40-19-9-12-39-16-19)7-6-21(25)33-28(36)34-27(38)17-8-10-32-22(13-17)26(29)30/h2,6-8,10,13,18-19,26H,1,3-5,9,11-12,14-16H2,(H,33,34,38)/t18-,19-/m1/s1.
What are the key properties of 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide?
2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide has a molecular weight of 665.48 g/mol, XLogP of 5.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[7-(iodomethyl)-6-[(3R)-oxolan-3-yl]oxy-1-[(3R)-1-prop-2-enoylazepan-3-yl]benzimidazol-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 118401941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).