4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile

C24H17Cl2FN6 — CID 138658505

IUPAC4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1CNCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C24H17Cl2FN6/c25-18-4-15-3-14(1-2-22(15)30-10-18)12-33-13-17(24(7-28)32-33)9-29-8-16-5-19-20(26)11-31-23(19)6-21(16)27/h1-6,10-11,13,29,31H,8-9,12H2
InChIKeyJVEWLQBSQBOLGH-UHFFFAOYSA-N
MW479.35 g/mol
LogP5.57
Rot. Bonds6

About 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile

4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile (PubChem CID 138658505) has the molecular formula C24H17Cl2FN6 and a molecular weight of 479.35 g/mol. Its IUPAC name is 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile.

Molecular Properties

Compound Name4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
PubChem CID138658505
Molecular FormulaC24H17Cl2FN6
Molecular Weight479.35 g/mol
Exact Mass478.09
IUPAC Name4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile
SMILESN#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1CNCc1cc2c(Cl)c[nH]c2cc1F
InChIInChI=1S/C24H17Cl2FN6/c25-18-4-15-3-14(1-2-22(15)30-10-18)12-33-13-17(24(7-28)32-33)9-29-8-16-5-19-20(26)11-31-23(19)6-21(16)27/h1-6,10-11,13,29,31H,8-9,12H2
InChIKeyJVEWLQBSQBOLGH-UHFFFAOYSA-N
XLogP5.57
TPSA82.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.35
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
The IUPAC name of 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile (CID 138658505) is 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile.
What is the SMILES notation for 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
The canonical SMILES for 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile is N#Cc1nn(Cc2ccc3ncc(Cl)cc3c2)cc1CNCc1cc2c(Cl)c[nH]c2cc1F.
What is the InChIKey of 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
The InChIKey is JVEWLQBSQBOLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN6/c25-18-4-15-3-14(1-2-22(15)30-10-18)12-33-13-17(24(7-28)32-33)9-29-8-16-5-19-20(26)11-31-23(19)6-21(16)27/h1-6,10-11,13,29,31H,8-9,12H2.
What are the key properties of 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile?
4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile has a molecular weight of 479.35 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-chloro-6-fluoro-1H-indol-5-yl)methylamino]methyl]-1-[(3-chloroquinolin-6-yl)methyl]pyrazole-3-carbonitrile is sourced from PubChem (CID 138658505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).