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

C26H20ClFN4O — CID 118212258

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H20ClFN4O/c1-15-2-4-17-8-16(3-5-24(17)32-15)9-20-10-18(6-7-29-20)26(33)31-13-19-11-21-22(27)14-30-25(21)12-23(19)28/h2-8,10-12,14,30H,9,13H2,1H3,(H,31,33)
InChIKeySQVVRWKBMIEHGU-UHFFFAOYSA-N
MW458.92 g/mol
LogP5.73
Rot. Bonds5

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212258) 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-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212258
Molecular FormulaC26H20ClFN4O
Molecular Weight458.92 g/mol
Exact Mass458.13
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H20ClFN4O/c1-15-2-4-17-8-16(3-5-24(17)32-15)9-20-10-18(6-7-29-20)26(33)31-13-19-11-21-22(27)14-30-25(21)12-23(19)28/h2-8,10-12,14,30H,9,13H2,1H3,(H,31,33)
InChIKeySQVVRWKBMIEHGU-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-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212258) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide is 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-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is SQVVRWKBMIEHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN4O/c1-15-2-4-17-8-16(3-5-24(17)32-15)9-20-10-18(6-7-29-20)26(33)31-13-19-11-21-22(27)14-30-25(21)12-23(19)28/h2-8,10-12,14,30H,9,13H2,1H3,(H,31,33).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(2-methylquinolin-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-[(2-methylquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).