6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

C18H20F2N4O — CID 173077876

IUPAC6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCCN(Cc3cccc(F)c3F)CC2)n1
InChIInChI=1S/C18H20F2N4O/c19-14-5-1-4-13(17(14)20)12-23-8-3-9-24(11-10-23)16-7-2-6-15(22-16)18(21)25/h1-2,4-7H,3,8-12H2,(H2,21,25)
InChIKeyOEHMSCKUZSVIFF-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.17
Rot. Bonds4

About 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide

6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (PubChem CID 173077876) has the molecular formula C18H20F2N4O and a molecular weight of 346.38 g/mol. Its IUPAC name is 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
PubChem CID173077876
Molecular FormulaC18H20F2N4O
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
SMILESNC(=O)c1cccc(N2CCCN(Cc3cccc(F)c3F)CC2)n1
InChIInChI=1S/C18H20F2N4O/c19-14-5-1-4-13(17(14)20)12-23-8-3-9-24(11-10-23)16-7-2-6-15(22-16)18(21)25/h1-2,4-7H,3,8-12H2,(H2,21,25)
InChIKeyOEHMSCKUZSVIFF-UHFFFAOYSA-N
XLogP2.17
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077858
6-[4-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide
CID 173077885
6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridin-3-amine
CID 67519532
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
6-(azepan-1-yl)pyridine-2-carboxamide
CID 173077887
(6S)-1-[(2,3-difluorophenyl)methyl]-4-methyl-1,4-diazepane-6-carboxamide
CID 124969991
1-[(2,3-difluorophenyl)methyl]-3-hydroxypiperidine-3-carboxamide
CID 128964595
6-[4-(4-aminophenyl)piperazin-1-yl]pyridine-2-carboxamide
CID 163578715
1-benzyl-4-(6-fluoro-2-pyridinyl)-1,4-diazepane
CID 130624204
6-(piperidin-1-ylmethyl)pyridine-2-carboxamide
CID 66911251
1-[(2,3-difluorophenyl)methyl]-4-pyrrolidin-1-ylsulfonylpiperazine
CID 47023387
6-pyrrolidin-1-yl-N-(2,3,4-trifluorophenyl)pyridine-2-carboxamide
CID 84573602

Frequently Asked Questions

What is the IUPAC name of 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The IUPAC name of 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide (CID 173077876) is 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The canonical SMILES for 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is NC(=O)c1cccc(N2CCCN(Cc3cccc(F)c3F)CC2)n1.
What is the InChIKey of 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
The InChIKey is OEHMSCKUZSVIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N4O/c19-14-5-1-4-13(17(14)20)12-23-8-3-9-24(11-10-23)16-7-2-6-15(22-16)18(21)25/h1-2,4-7H,3,8-12H2,(H2,21,25).
What are the key properties of 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide?
6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide has a molecular weight of 346.38 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[(2,3-difluorophenyl)methyl]-1,4-diazepan-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 173077876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).