N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

C26H12ClF6N5O2 — CID 176640660

IUPACN-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc2c(C(F)(F)F)ccc(Cl)c2c1)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3)c1C(F)(F)F
InChIInChI=1S/C26H12ClF6N5O2/c27-17-5-4-16(25(28,29)30)21-14(17)8-11(9-34-21)36-24(40)15-10-35-38(22(15)26(31,32)33)19-7-6-18-20-12(19)2-1-3-13(20)23(39)37-18/h1-10H,(H,36,40)(H,37,39)
InChIKeyOJSQTHBMMCOTJG-UHFFFAOYSA-N
MW575.86 g/mol
LogP7.08
Rot. Bonds3

About N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide

N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 176640660) has the molecular formula C26H12ClF6N5O2 and a molecular weight of 575.86 g/mol. Its IUPAC name is N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
PubChem CID176640660
Molecular FormulaC26H12ClF6N5O2
Molecular Weight575.86 g/mol
Exact Mass575.06
IUPAC NameN-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
SMILESO=C(Nc1cnc2c(C(F)(F)F)ccc(Cl)c2c1)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3)c1C(F)(F)F
InChIInChI=1S/C26H12ClF6N5O2/c27-17-5-4-16(25(28,29)30)21-14(17)8-11(9-34-21)36-24(40)15-10-35-38(22(15)26(31,32)33)19-7-6-18-20-12(19)2-1-3-13(20)23(39)37-18/h1-10H,(H,36,40)(H,37,39)
InChIKeyOJSQTHBMMCOTJG-UHFFFAOYSA-N
XLogP7.08
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.86
LogP ≤ 57.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The IUPAC name of N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide (CID 176640660) is N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The canonical SMILES for N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is O=C(Nc1cnc2c(C(F)(F)F)ccc(Cl)c2c1)c1cnn(-c2ccc3c4c(cccc24)C(=O)N3)c1C(F)(F)F.
What is the InChIKey of N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
The InChIKey is OJSQTHBMMCOTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12ClF6N5O2/c27-17-5-4-16(25(28,29)30)21-14(17)8-11(9-34-21)36-24(40)15-10-35-38(22(15)26(31,32)33)19-7-6-18-20-12(19)2-1-3-13(20)23(39)37-18/h1-10H,(H,36,40)(H,37,39).
What are the key properties of N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide?
N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 575.86 g/mol, XLogP of 7.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-8-(trifluoromethyl)quinolin-3-yl]-1-(2-oxo-1H-benzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 176640660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).