2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

C17H17F2N3O2 — CID 136549310

IUPAC2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H17F2N3O2/c18-14-5-4-12(11-15(14)19)21-7-2-8-22(10-9-21)16-13(17(23)24)3-1-6-20-16/h1,3-6,11H,2,7-10H2,(H,23,24)
InChIKeyIOOOIOUBCCOCQV-UHFFFAOYSA-N
MW333.34 g/mol
LogP2.77
Rot. Bonds3

About 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid

2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (PubChem CID 136549310) has the molecular formula C17H17F2N3O2 and a molecular weight of 333.34 g/mol. Its IUPAC name is 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
PubChem CID136549310
Molecular FormulaC17H17F2N3O2
Molecular Weight333.34 g/mol
Exact Mass333.13
IUPAC Name2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccnc1N1CCCN(c2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H17F2N3O2/c18-14-5-4-12(11-15(14)19)21-7-2-8-22(10-9-21)16-13(17(23)24)3-1-6-20-16/h1,3-6,11H,2,7-10H2,(H,23,24)
InChIKeyIOOOIOUBCCOCQV-UHFFFAOYSA-N
XLogP2.77
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyrrolidin-1-ylpyridine-3-carboxylic acid
CID 2794739
[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-fluorobenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 110397164
2-fluoro-5-pyrrolidin-1-ylbenzoic acid
CID 15372186
(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
5-(azepan-1-yl)-2-fluorobenzoic acid
CID 79694518
2-(4-propan-2-ylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 43421741
2-[3-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 43403358
[4-(3,4-difluorophenyl)piperazin-1-yl]-phenylmethanone
CID 113081342
2-(3-aminopiperidin-1-yl)pyridine-3-carboxylic acid
CID 61403945
1-[4-(3,4-difluorophenyl)piperazin-1-yl]-2,2-diphenylethanone
CID 113081358

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid (CID 136549310) is 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is O=C(O)c1cccnc1N1CCCN(c2ccc(F)c(F)c2)CC1.
What is the InChIKey of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
The InChIKey is IOOOIOUBCCOCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N3O2/c18-14-5-4-12(11-15(14)19)21-7-2-8-22(10-9-21)16-13(17(23)24)3-1-6-20-16/h1,3-6,11H,2,7-10H2,(H,23,24).
What are the key properties of 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid?
2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid has a molecular weight of 333.34 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-difluorophenyl)-1,4-diazepan-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 136549310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).