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

C26H21ClFN5O — CID 118212391

IUPAC2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESNCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H21ClFN5O/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,8,12-13,29H2,(H,32,34)
InChIKeyJRFVVGICARMPKA-UHFFFAOYSA-N
MW473.94 g/mol
LogP4.88
Rot. Bonds6

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

2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212391) has the molecular formula C26H21ClFN5O and a molecular weight of 473.94 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
PubChem CID118212391
Molecular FormulaC26H21ClFN5O
Molecular Weight473.94 g/mol
Exact Mass473.14
IUPAC Name2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide
SMILESNCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1
InChIInChI=1S/C26H21ClFN5O/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,8,12-13,29H2,(H,32,34)
InChIKeyJRFVVGICARMPKA-UHFFFAOYSA-N
XLogP4.88
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.94
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide (CID 118212391) is 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is NCc1ccc2cc(Cc3cc(C(=O)NCc4cc5c(Cl)c[nH]c5cc4F)ccn3)ccc2n1.
What is the InChIKey of 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
The InChIKey is JRFVVGICARMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClFN5O/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,8,12-13,29H2,(H,32,34).
What are the key properties of 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide?
2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide has a molecular weight of 473.94 g/mol, XLogP of 4.88, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)quinolin-6-yl]methyl]-N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).