4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid

C21H18F4N4O3 — CID 126674086

IUPAC4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1F)c1cn(Cc2ccnc(F)c2)c2c(F)ccc(F)c12
InChIInChI=1S/C21H18F4N4O3/c22-13-1-2-14(23)19-18(13)12(9-29(19)8-11-3-5-26-17(25)7-11)20(30)27-16-4-6-28(21(31)32)10-15(16)24/h1-3,5,7,9,15-16H,4,6,8,10H2,(H,27,30)(H,31,32)
InChIKeyNZEJJOPXJROYQT-UHFFFAOYSA-N
MW450.39 g/mol
LogP3.32
Rot. Bonds4

About 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid

4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (PubChem CID 126674086) has the molecular formula C21H18F4N4O3 and a molecular weight of 450.39 g/mol. Its IUPAC name is 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
PubChem CID126674086
Molecular FormulaC21H18F4N4O3
Molecular Weight450.39 g/mol
Exact Mass450.13
IUPAC Name4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
SMILESO=C(NC1CCN(C(=O)O)CC1F)c1cn(Cc2ccnc(F)c2)c2c(F)ccc(F)c12
InChIInChI=1S/C21H18F4N4O3/c22-13-1-2-14(23)19-18(13)12(9-29(19)8-11-3-5-26-17(25)7-11)20(30)27-16-4-6-28(21(31)32)10-15(16)24/h1-3,5,7,9,15-16H,4,6,8,10H2,(H,27,30)(H,31,32)
InChIKeyNZEJJOPXJROYQT-UHFFFAOYSA-N
XLogP3.32
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
CID 135312825
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312824
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674049
4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
CID 126674105
3-[(2-fluoropyridine-4-carbonyl)amino]pyrrolidine-1-carboxylic acid
CID 122590844
1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
CID 135312849
5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155106723
4,7-difluoro-1-[[2-fluoro-4-(1-methylpyrazol-4-yl)phenyl]methyl]-N-[(3R,4S)-3-hydroxyoxan-4-yl]indole-3-carboxamide
CID 122413548
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
(3R,4R)-4-[(4-chlorobenzoyl)amino]-3-(3,4-difluorophenyl)piperidine-1-carboxylic acid
CID 68936497
5,8-difluoro-4-oxo-1-[(3-pyrazol-1-ylphenyl)methyl]quinoline-3-carboxylic acid
CID 44817063
1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
CID 126674029

Frequently Asked Questions

What is the IUPAC name of 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid (CID 126674086) is 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid is O=C(NC1CCN(C(=O)O)CC1F)c1cn(Cc2ccnc(F)c2)c2c(F)ccc(F)c12.
What is the InChIKey of 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is NZEJJOPXJROYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F4N4O3/c22-13-1-2-14(23)19-18(13)12(9-29(19)8-11-3-5-26-17(25)7-11)20(30)27-16-4-6-28(21(31)32)10-15(16)24/h1-3,5,7,9,15-16H,4,6,8,10H2,(H,27,30)(H,31,32).
What are the key properties of 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid?
4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 450.39 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 126674086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).