4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride

C20H20ClF3N4O — CID 126674105

IUPAC4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCNC[C@@H]1F)c1cn(Cc2ccnc(F)c2)c2cccc(F)c12
InChIInChI=1S/C20H19F3N4O.ClH/c21-14-2-1-3-17-19(14)13(20(28)26-16-5-6-24-9-15(16)22)11-27(17)10-12-4-7-25-18(23)8-12;/h1-4,7-8,11,15-16,24H,5-6,9-10H2,(H,26,28);1H/t15-,16+;/m0./s1
InChIKeyICCKGXKLYGTWGB-IDVLALEDSA-N
MW424.85 g/mol
LogP3.21
Rot. Bonds4

About 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride

4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride (PubChem CID 126674105) has the molecular formula C20H20ClF3N4O and a molecular weight of 424.85 g/mol. Its IUPAC name is 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
PubChem CID126674105
Molecular FormulaC20H20ClF3N4O
Molecular Weight424.85 g/mol
Exact Mass424.13
IUPAC Name4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride
SMILESCl.O=C(N[C@@H]1CCNC[C@@H]1F)c1cn(Cc2ccnc(F)c2)c2cccc(F)c12
InChIInChI=1S/C20H19F3N4O.ClH/c21-14-2-1-3-17-19(14)13(20(28)26-16-5-6-24-9-15(16)22)11-27(17)10-12-4-7-25-18(23)8-12;/h1-4,7-8,11,15-16,24H,5-6,9-10H2,(H,26,28);1H/t15-,16+;/m0./s1
InChIKeyICCKGXKLYGTWGB-IDVLALEDSA-N
XLogP3.21
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.85
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
CID 135312825
1-[(3,4-difluorophenyl)methyl]-4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
CID 135312849
4-fluoro-1-[(4-fluorophenyl)methyl]-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide;hydrochloride
CID 126674071
1-(1,3-benzothiazol-6-ylmethyl)-4-fluoro-N-[(3S)-3-fluoropiperidin-4-yl]indole-3-carboxamide
CID 126674029
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
1-[(2,5-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312869
4-[[4,7-difluoro-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carbonyl]amino]-3-fluoropiperidine-1-carboxylic acid
CID 126674086
1-[(2,3-difluoro-4-pyridinyl)methyl]-4-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]indole-3-carboxamide
CID 135312875
1-benzyl-N-cyclohexyl-4-fluoroindole-3-carboxamide
CID 123211573
N-cyclohexyl-4-fluoro-1-[(3-fluoro-4-methoxyphenyl)methyl]indole-3-carboxamide
CID 144813115

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride?
The IUPAC name of 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride (CID 126674105) is 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride?
The canonical SMILES for 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride is Cl.O=C(N[C@@H]1CCNC[C@@H]1F)c1cn(Cc2ccnc(F)c2)c2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride?
The InChIKey is ICCKGXKLYGTWGB-IDVLALEDSA-N. The full InChI is InChI=1S/C20H19F3N4O.ClH/c21-14-2-1-3-17-19(14)13(20(28)26-16-5-6-24-9-15(16)22)11-27(17)10-12-4-7-25-18(23)8-12;/h1-4,7-8,11,15-16,24H,5-6,9-10H2,(H,26,28);1H/t15-,16+;/m0./s1.
What are the key properties of 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride?
4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride has a molecular weight of 424.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3S,4R)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide;hydrochloride is sourced from PubChem (CID 126674105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).