2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

C18H18F2N4O2 — CID 166195430

IUPAC2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C18H18F2N4O2/c19-13-9-12(10-14(20)11-13)18(26)24-6-2-5-23(7-8-24)17-15(16(21)25)3-1-4-22-17/h1,3-4,9-11H,2,5-8H2,(H2,21,25)
InChIKeyDLLRAVOHKNKHMF-UHFFFAOYSA-N
MW360.36 g/mol
LogP1.81
Rot. Bonds3

About 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide

2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (PubChem CID 166195430) has the molecular formula C18H18F2N4O2 and a molecular weight of 360.36 g/mol. Its IUPAC name is 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
PubChem CID166195430
Molecular FormulaC18H18F2N4O2
Molecular Weight360.36 g/mol
Exact Mass360.14
IUPAC Name2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
SMILESNC(=O)c1cccnc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C18H18F2N4O2/c19-13-9-12(10-14(20)11-13)18(26)24-6-2-5-23(7-8-24)17-15(16(21)25)3-1-4-22-17/h1,3-4,9-11H,2,5-8H2,(H2,21,25)
InChIKeyDLLRAVOHKNKHMF-UHFFFAOYSA-N
XLogP1.81
TPSA79.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

formic acid;2-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154918951
[2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 134710595
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
2-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]pyridine-3-carboxamide
CID 47087134
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyridine-3-carboxamide
CID 78845354
[4-[3-(pyrrolidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]-thiophen-3-ylmethanone
CID 138383229
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
formic acid;2-[4-(oxolane-3-carbonyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide
CID 154919221
[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-1,4-diazepan-1-yl]-(3,5-difluorophenyl)methanone
CID 46680026
2-[4-[(2-chloro-5-fluorophenyl)methyl]piperazin-1-yl]pyridine-3-carboxamide
CID 99827339
2-(1,4-diazepan-1-yl)pyridine-3-carboxamide
CID 16793315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The IUPAC name of 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide (CID 166195430) is 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is NC(=O)c1cccnc1N1CCCN(C(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
The InChIKey is DLLRAVOHKNKHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O2/c19-13-9-12(10-14(20)11-13)18(26)24-6-2-5-23(7-8-24)17-15(16(21)25)3-1-4-22-17/h1,3-4,9-11H,2,5-8H2,(H2,21,25).
What are the key properties of 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide?
2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide has a molecular weight of 360.36 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-difluorobenzoyl)-1,4-diazepan-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 166195430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).