N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide

C25H16Cl2F2N4O — CID 118665313

IUPACN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H16Cl2F2N4O/c26-17-6-15-3-13(5-22(29)24(15)32-11-17)4-18-7-14(1-2-30-18)25(34)33-10-16-8-19-20(27)12-31-23(19)9-21(16)28/h1-3,5-9,11-12,31H,4,10H2,(H,33,34)
InChIKeyWZBGVJNIHVUBGP-UHFFFAOYSA-N
MW497.33 g/mol
LogP6.22
Rot. Bonds5

About N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide

N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide (PubChem CID 118665313) has the molecular formula C25H16Cl2F2N4O and a molecular weight of 497.33 g/mol. Its IUPAC name is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
PubChem CID118665313
Molecular FormulaC25H16Cl2F2N4O
Molecular Weight497.33 g/mol
Exact Mass496.07
IUPAC NameN-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide
SMILESO=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1
InChIInChI=1S/C25H16Cl2F2N4O/c26-17-6-15-3-13(5-22(29)24(15)32-11-17)4-18-7-14(1-2-30-18)25(34)33-10-16-8-19-20(27)12-31-23(19)9-21(16)28/h1-3,5-9,11-12,31H,4,10H2,(H,33,34)
InChIKeyWZBGVJNIHVUBGP-UHFFFAOYSA-N
XLogP6.22
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.33
LogP ≤ 56.22
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-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The IUPAC name of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide (CID 118665313) is N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The canonical SMILES for N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide is O=C(NCc1cc2c(Cl)c[nH]c2cc1F)c1ccnc(Cc2cc(F)c3ncc(Cl)cc3c2)c1.
What is the InChIKey of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide?
The InChIKey is WZBGVJNIHVUBGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl2F2N4O/c26-17-6-15-3-13(5-22(29)24(15)32-11-17)4-18-7-14(1-2-30-18)25(34)33-10-16-8-19-20(27)12-31-23(19)9-21(16)28/h1-3,5-9,11-12,31H,4,10H2,(H,33,34).
What are the key properties of N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide?
N-[(3-chloro-6-fluoro-1H-indol-5-yl)methyl]-2-[(3-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide has a molecular weight of 497.33 g/mol, XLogP of 6.22, 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-chloro-8-fluoroquinolin-6-yl)methyl]pyridine-4-carboxamide is sourced from PubChem (CID 118665313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).