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

C25H17ClF2N4O — CID 118212861

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cnc3ccc(F)cc3c2)c1
InChIInChI=1S/C25H17ClF2N4O/c26-21-13-31-24-10-22(28)17(9-20(21)24)12-32-25(33)15-3-4-29-19(8-15)6-14-5-16-7-18(27)1-2-23(16)30-11-14/h1-5,7-11,13,31H,6,12H2,(H,32,33)
InChIKeyPDPRSJXGOZQXDE-UHFFFAOYSA-N
MW462.89 g/mol
LogP5.56
Rot. Bonds5

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

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide (PubChem CID 118212861) has the molecular formula C25H17ClF2N4O and a molecular weight of 462.89 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide
PubChem CID118212861
Molecular FormulaC25H17ClF2N4O
Molecular Weight462.89 g/mol
Exact Mass462.11
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cnc3ccc(F)cc3c2)c1
InChIInChI=1S/C25H17ClF2N4O/c26-21-13-31-24-10-22(28)17(9-20(21)24)12-32-25(33)15-3-4-29-19(8-15)6-14-5-16-7-18(27)1-2-23(16)30-11-14/h1-5,7-11,13,31H,6,12H2,(H,32,33)
InChIKeyPDPRSJXGOZQXDE-UHFFFAOYSA-N
XLogP5.56
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.89
LogP ≤ 55.56
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-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide (CID 118212861) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide is O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cnc3ccc(F)cc3c2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide?
The InChIKey is PDPRSJXGOZQXDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClF2N4O/c26-21-13-31-24-10-22(28)17(9-20(21)24)12-32-25(33)15-3-4-29-19(8-15)6-14-5-16-7-18(27)1-2-23(16)30-11-14/h1-5,7-11,13,31H,6,12H2,(H,32,33).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide has a molecular weight of 462.89 g/mol, XLogP of 5.56, 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-[(6-fluoroquinolin-3-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118212861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).