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

C25H18ClFN4O — CID 118212449

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cnc3ccccc3c2)c1
InChIInChI=1S/C25H18ClFN4O/c26-21-14-30-24-11-22(27)18(10-20(21)24)13-31-25(32)17-5-6-28-19(9-17)8-15-7-16-3-1-2-4-23(16)29-12-15/h1-7,9-12,14,30H,8,13H2,(H,31,32)
InChIKeyFYVVQNCFFZYQIZ-UHFFFAOYSA-N
MW444.90 g/mol
LogP5.42
Rot. Bonds5

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide (PubChem CID 118212449) has the molecular formula C25H18ClFN4O and a molecular weight of 444.90 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide
PubChem CID118212449
Molecular FormulaC25H18ClFN4O
Molecular Weight444.90 g/mol
Exact Mass444.12
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cnc3ccccc3c2)c1
InChIInChI=1S/C25H18ClFN4O/c26-21-14-30-24-11-22(27)18(10-20(21)24)13-31-25(32)17-5-6-28-19(9-17)8-15-7-16-3-1-2-4-23(16)29-12-15/h1-7,9-12,14,30H,8,13H2,(H,31,32)
InChIKeyFYVVQNCFFZYQIZ-UHFFFAOYSA-N
XLogP5.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.90
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide (CID 118212449) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide is O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cnc3ccccc3c2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide?
The InChIKey is FYVVQNCFFZYQIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN4O/c26-21-14-30-24-11-22(27)18(10-20(21)24)13-31-25(32)17-5-6-28-19(9-17)8-15-7-16-3-1-2-4-23(16)29-12-15/h1-7,9-12,14,30H,8,13H2,(H,31,32).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide has a molecular weight of 444.90 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-(quinolin-3-ylmethyl)pyridine-4-carboxamide is sourced from PubChem (CID 118212449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).