6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

C24H21ClN8 — CID 162670488

IUPAC6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(Cn4cccn4)nn3)c2c1
InChIInChI=1S/C24H21ClN8/c25-19-3-5-23-22(14-19)24(15-20(29-23)4-2-18-6-9-26-10-7-18)27-11-13-33-17-21(30-31-33)16-32-12-1-8-28-32/h1-10,12,14-15,17H,11,13,16H2,(H,27,29)/b4-2+
InChIKeyKTSHRFNSCYQXMF-DUXPYHPUSA-N
MW456.94 g/mol
LogP4.40
Rot. Bonds8

About 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine

6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (PubChem CID 162670488) has the molecular formula C24H21ClN8 and a molecular weight of 456.94 g/mol. Its IUPAC name is 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
PubChem CID162670488
Molecular FormulaC24H21ClN8
Molecular Weight456.94 g/mol
Exact Mass456.16
IUPAC Name6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine
SMILESClc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(Cn4cccn4)nn3)c2c1
InChIInChI=1S/C24H21ClN8/c25-19-3-5-23-22(14-19)24(15-20(29-23)4-2-18-6-9-26-10-7-18)27-11-13-33-17-21(30-31-33)16-32-12-1-8-28-32/h1-10,12,14-15,17H,11,13,16H2,(H,27,29)/b4-2+
InChIKeyKTSHRFNSCYQXMF-DUXPYHPUSA-N
XLogP4.40
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The IUPAC name of 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine (CID 162670488) is 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The canonical SMILES for 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is Clc1ccc2nc(/C=C/c3ccncc3)cc(NCCn3cc(Cn4cccn4)nn3)c2c1.
What is the InChIKey of 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
The InChIKey is KTSHRFNSCYQXMF-DUXPYHPUSA-N. The full InChI is InChI=1S/C24H21ClN8/c25-19-3-5-23-22(14-19)24(15-20(29-23)4-2-18-6-9-26-10-7-18)27-11-13-33-17-21(30-31-33)16-32-12-1-8-28-32/h1-10,12,14-15,17H,11,13,16H2,(H,27,29)/b4-2+.
What are the key properties of 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine?
6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine has a molecular weight of 456.94 g/mol, XLogP of 4.40, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-[4-(pyrazol-1-ylmethyl)triazol-1-yl]ethyl]-2-[(E)-2-pyridin-4-ylethenyl]quinolin-4-amine is sourced from PubChem (CID 162670488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).