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

C20H19ClF2N4O — CID 126674015

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
SMILESO=C(NC1CCNCC1F)c1cn(Cc2ccnc(Cl)c2)c2cccc(F)c12
InChIInChI=1S/C20H19ClF2N4O/c21-18-8-12(4-7-25-18)10-27-11-13(19-14(22)2-1-3-17(19)27)20(28)26-16-5-6-24-9-15(16)23/h1-4,7-8,11,15-16,24H,5-6,9-10H2,(H,26,28)
InChIKeyCPSPCNAGSGQJKT-UHFFFAOYSA-N
MW404.85 g/mol
LogP3.31
Rot. Bonds4

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

1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide (PubChem CID 126674015) has the molecular formula C20H19ClF2N4O and a molecular weight of 404.85 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
PubChem CID126674015
Molecular FormulaC20H19ClF2N4O
Molecular Weight404.85 g/mol
Exact Mass404.12
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
SMILESO=C(NC1CCNCC1F)c1cn(Cc2ccnc(Cl)c2)c2cccc(F)c12
InChIInChI=1S/C20H19ClF2N4O/c21-18-8-12(4-7-25-18)10-27-11-13(19-14(22)2-1-3-17(19)27)20(28)26-16-5-6-24-9-15(16)23/h1-4,7-8,11,15-16,24H,5-6,9-10H2,(H,26,28)
InChIKeyCPSPCNAGSGQJKT-UHFFFAOYSA-N
XLogP3.31
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.85
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide (CID 126674015) is 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide is O=C(NC1CCNCC1F)c1cn(Cc2ccnc(Cl)c2)c2cccc(F)c12.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The InChIKey is CPSPCNAGSGQJKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N4O/c21-18-8-12(4-7-25-18)10-27-11-13(19-14(22)2-1-3-17(19)27)20(28)26-16-5-6-24-9-15(16)23/h1-4,7-8,11,15-16,24H,5-6,9-10H2,(H,26,28).
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide has a molecular weight of 404.85 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-pyridinyl)methyl]-4-fluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide is sourced from PubChem (CID 126674015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).