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

C26H20ClFN4O — CID 118212795

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2cn1
InChIInChI=1S/C26H20ClFN4O/c1-15-6-19-7-16(2-3-18(19)12-30-15)8-21-9-17(4-5-29-21)26(33)32-13-20-10-22-23(27)14-31-25(22)11-24(20)28/h2-7,9-12,14,31H,8,13H2,1H3,(H,32,33)
InChIKeyKRFVOCRTZLYSJU-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.73
Rot. Bonds5

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212795) has the molecular formula C26H20ClFN4O and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212795
Molecular FormulaC26H20ClFN4O
Molecular Weight458.92 g/mol
Exact Mass458.13
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1cc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2cn1
InChIInChI=1S/C26H20ClFN4O/c1-15-6-19-7-16(2-3-18(19)12-30-15)8-21-9-17(4-5-29-21)26(33)32-13-20-10-22-23(27)14-31-25(22)11-24(20)28/h2-7,9-12,14,31H,8,13H2,1H3,(H,32,33)
InChIKeyKRFVOCRTZLYSJU-UHFFFAOYSA-N
XLogP5.73
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.92
LogP ≤ 55.73
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-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212795) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide is Cc1cc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2cn1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is KRFVOCRTZLYSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O/c1-15-6-19-7-16(2-3-18(19)12-30-15)8-21-9-17(4-5-29-21)26(33)32-13-20-10-22-23(27)14-31-25(22)11-24(20)28/h2-7,9-12,14,31H,8,13H2,1H3,(H,32,33).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 458.92 g/mol, XLogP of 5.73, 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-[(3-methylisoquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).