1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide

C20H18ClF3N4O — CID 126674058

IUPAC1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
SMILESO=C(NC1CCNCC1F)c1cn(Cc2ccnc(Cl)c2)c2c(F)ccc(F)c12
InChIInChI=1S/C20H18ClF3N4O/c21-17-7-11(3-6-26-17)9-28-10-12(18-13(22)1-2-14(23)19(18)28)20(29)27-16-4-5-25-8-15(16)24/h1-3,6-7,10,15-16,25H,4-5,8-9H2,(H,27,29)
InChIKeyPLKQHEWLUCOQLT-UHFFFAOYSA-N
MW422.84 g/mol
LogP3.45
Rot. Bonds4

About 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide

1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide (PubChem CID 126674058) has the molecular formula C20H18ClF3N4O and a molecular weight of 422.84 g/mol. Its IUPAC name is 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
PubChem CID126674058
Molecular FormulaC20H18ClF3N4O
Molecular Weight422.84 g/mol
Exact Mass422.11
IUPAC Name1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide
SMILESO=C(NC1CCNCC1F)c1cn(Cc2ccnc(Cl)c2)c2c(F)ccc(F)c12
InChIInChI=1S/C20H18ClF3N4O/c21-17-7-11(3-6-26-17)9-28-10-12(18-13(22)1-2-14(23)19(18)28)20(29)27-16-4-5-25-8-15(16)24/h1-3,6-7,10,15-16,25H,4-5,8-9H2,(H,27,29)
InChIKeyPLKQHEWLUCOQLT-UHFFFAOYSA-N
XLogP3.45
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.84
LogP ≤ 53.45
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]-4,7-difluoro-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]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide (CID 126674058) is 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide is O=C(NC1CCNCC1F)c1cn(Cc2ccnc(Cl)c2)c2c(F)ccc(F)c12.
What is the InChIKey of 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
The InChIKey is PLKQHEWLUCOQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N4O/c21-17-7-11(3-6-26-17)9-28-10-12(18-13(22)1-2-14(23)19(18)28)20(29)27-16-4-5-25-8-15(16)24/h1-3,6-7,10,15-16,25H,4-5,8-9H2,(H,27,29).
What are the key properties of 1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide?
1-[(2-chloro-4-pyridinyl)methyl]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide has a molecular weight of 422.84 g/mol, XLogP of 3.45, 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]-4,7-difluoro-N-(3-fluoropiperidin-4-yl)indole-3-carboxamide is sourced from PubChem (CID 126674058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).