2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid

C19H26F2N4O3 — CID 139400943

IUPAC2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCCN(CCN3CCC(F)(F)CC3)C(=O)C2)c1
InChIInChI=1S/C19H26F2N4O3/c20-19(21)3-8-23(9-4-19)10-11-25-7-1-6-24(14-17(25)26)13-16-12-15(18(27)28)2-5-22-16/h2,5,12H,1,3-4,6-11,13-14H2,(H,27,28)
InChIKeyLHXQOWVTRPKMCX-UHFFFAOYSA-N
MW396.44 g/mol
LogP1.55
Rot. Bonds6

About 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid

2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid (PubChem CID 139400943) has the molecular formula C19H26F2N4O3 and a molecular weight of 396.44 g/mol. Its IUPAC name is 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid
PubChem CID139400943
Molecular FormulaC19H26F2N4O3
Molecular Weight396.44 g/mol
Exact Mass396.20
IUPAC Name2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(CN2CCCN(CCN3CCC(F)(F)CC3)C(=O)C2)c1
InChIInChI=1S/C19H26F2N4O3/c20-19(21)3-8-23(9-4-19)10-11-25-7-1-6-24(14-17(25)26)13-16-12-15(18(27)28)2-5-22-16/h2,5,12H,1,3-4,6-11,13-14H2,(H,27,28)
InChIKeyLHXQOWVTRPKMCX-UHFFFAOYSA-N
XLogP1.55
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-azaspiro[3.3]heptan-2-ylmethyl)pyridine-4-carboxylic acid
CID 114325420
2-(5-azaspiro[2.3]hexan-5-ylmethyl)pyridine-4-carboxylic acid
CID 114325415
2-[(2-oxo-1,3-diazinan-1-yl)methyl]pyridine-4-carboxylic acid
CID 114324863
2-(7-oxa-2-azaspiro[3.5]nonan-2-ylmethyl)pyridine-4-carboxylic acid
CID 113277697
2-[(2-oxoimidazolidin-1-yl)methyl]pyridine-4-carboxylic acid
CID 114324861
2-[(4-benzhydryl-1,4-diazepan-1-yl)methyl]pyridine-4-carboxylic acid
CID 89474862
2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]pyridine-4-carboxylic acid
CID 114324862
2-[(1,3-dioxoisoindol-2-yl)methyl]pyridine-4-carboxylic acid
CID 114324415
methyl 2-(pyrrolidin-1-ylmethyl)pyridine-4-carboxylate
CID 15123252
2-(pyrrol-1-ylmethyl)pyridine-4-carboxylic acid
CID 114324425
8-(pyridin-2-ylmethyl)-1-(2-pyrrolidin-1-ylethyl)-1,8-diazaspiro[4.5]decan-2-one;bis(2,2,2-trifluoroacetic acid)
CID 155854522
4-(pyridin-2-ylmethyl)-9-(2-pyrrolidin-1-ylethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;tris(2,2,2-trifluoroacetic acid)
CID 155840249

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid (CID 139400943) is 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(CN2CCCN(CCN3CCC(F)(F)CC3)C(=O)C2)c1.
What is the InChIKey of 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid?
The InChIKey is LHXQOWVTRPKMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F2N4O3/c20-19(21)3-8-23(9-4-19)10-11-25-7-1-6-24(14-17(25)26)13-16-12-15(18(27)28)2-5-22-16/h2,5,12H,1,3-4,6-11,13-14H2,(H,27,28).
What are the key properties of 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid?
2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid has a molecular weight of 396.44 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-(4,4-difluoropiperidin-1-yl)ethyl]-3-oxo-1,4-diazepan-1-yl]methyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 139400943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).