N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide

C26H17ClFN5O — CID 118213085

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESN#Cc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H17ClFN5O/c27-22-14-31-25-11-23(28)18(10-21(22)25)13-32-26(34)17-5-6-30-20(9-17)8-15-1-4-24-16(7-15)2-3-19(12-29)33-24/h1-7,9-11,14,31H,8,13H2,(H,32,34)
InChIKeyXHYLSPCHHJFGNQ-UHFFFAOYSA-N
MW469.91 g/mol
LogP5.30
Rot. Bonds5

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118213085) has the molecular formula C26H17ClFN5O and a molecular weight of 469.91 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118213085
Molecular FormulaC26H17ClFN5O
Molecular Weight469.91 g/mol
Exact Mass469.11
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESN#Cc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H17ClFN5O/c27-22-14-31-25-11-23(28)18(10-21(22)25)13-32-26(34)17-5-6-30-20(9-17)8-15-1-4-24-16(7-15)2-3-19(12-29)33-24/h1-7,9-11,14,31H,8,13H2,(H,32,34)
InChIKeyXHYLSPCHHJFGNQ-UHFFFAOYSA-N
XLogP5.30
TPSA94.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.91
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118213085) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide is N#Cc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is XHYLSPCHHJFGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17ClFN5O/c27-22-14-31-25-11-23(28)18(10-21(22)25)13-32-26(34)17-5-6-30-20(9-17)8-15-1-4-24-16(7-15)2-3-19(12-29)33-24/h1-7,9-11,14,31H,8,13H2,(H,32,34).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 469.91 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-cyanoquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118213085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).