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

C20H19F3N4O — CID 135312825

IUPAC4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1F)c1cn(Cc2ccnc(F)c2)c2cccc(F)c12
InChIInChI=1S/C20H19F3N4O/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)/t15-,16+/m1/s1
InChIKeyBQBWLYDFNWPUNF-CVEARBPZSA-N
MW388.39 g/mol
LogP2.79
Rot. Bonds4

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

4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide (PubChem CID 135312825) has the molecular formula C20H19F3N4O and a molecular weight of 388.39 g/mol. Its IUPAC name is 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
PubChem CID135312825
Molecular FormulaC20H19F3N4O
Molecular Weight388.39 g/mol
Exact Mass388.15
IUPAC Name4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide
SMILESO=C(N[C@H]1CCNC[C@H]1F)c1cn(Cc2ccnc(F)c2)c2cccc(F)c12
InChIInChI=1S/C20H19F3N4O/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)/t15-,16+/m1/s1
InChIKeyBQBWLYDFNWPUNF-CVEARBPZSA-N
XLogP2.79
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 52.79
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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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide?
The IUPAC name of 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide (CID 135312825) is 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide?
The canonical SMILES for 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide is O=C(N[C@H]1CCNC[C@H]1F)c1cn(Cc2ccnc(F)c2)c2cccc(F)c12.
What is the InChIKey of 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide?
The InChIKey is BQBWLYDFNWPUNF-CVEARBPZSA-N. The full InChI is InChI=1S/C20H19F3N4O/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)/t15-,16+/m1/s1.
What are the key properties of 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide?
4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide has a molecular weight of 388.39 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(3R,4S)-3-fluoropiperidin-4-yl]-1-[(2-fluoro-4-pyridinyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 135312825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).