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

C25H17Cl2FN4O — CID 118212875

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H17Cl2FN4O/c26-18-7-16-5-14(1-2-23(16)30-12-18)6-19-8-15(3-4-29-19)25(33)32-11-17-9-20-21(27)13-31-24(20)10-22(17)28/h1-5,7-10,12-13,31H,6,11H2,(H,32,33)
InChIKeyXZUNAOLBBRHEMP-UHFFFAOYSA-N
MW479.34 g/mol
LogP6.08
Rot. Bonds5

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212875) has the molecular formula C25H17Cl2FN4O and a molecular weight of 479.34 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118212875
Molecular FormulaC25H17Cl2FN4O
Molecular Weight479.34 g/mol
Exact Mass478.08
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H17Cl2FN4O/c26-18-7-16-5-14(1-2-23(16)30-12-18)6-19-8-15(3-4-29-19)25(33)32-11-17-9-20-21(27)13-31-24(20)10-22(17)28/h1-5,7-10,12-13,31H,6,11H2,(H,32,33)
InChIKeyXZUNAOLBBRHEMP-UHFFFAOYSA-N
XLogP6.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 56.08
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-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118212875) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide is O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2ccc3ncc(Cl)cc3c2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is XZUNAOLBBRHEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2FN4O/c26-18-7-16-5-14(1-2-23(16)30-12-18)6-19-8-15(3-4-29-19)25(33)32-11-17-9-20-21(27)13-31-24(20)10-22(17)28/h1-5,7-10,12-13,31H,6,11H2,(H,32,33).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 479.34 g/mol, XLogP of 6.08, 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-chloroquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).