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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Related Compounds

5-cyclopropyl-1-(2-oxo-1H-benzo[cd]indol-6-yl)-N-[6-(tetrazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]pyrazole-4-carboxamide
CID 176652881
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]-N-methylisoquinoline-1-carboxamide
CID 134610391
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-ethynylisoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 170244976
N-[5-chloro-6-(4-methyltriazol-1-yl)-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 167240217
N-[3-chloro-4-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)phenyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 137277273
N-[5-chloro-6-(triazolo[4,5-c]pyridin-2-yl)-3-pyridinyl]-1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610001
1-(1-benzofuran-4-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609869
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-(1-methyl-2-oxoquinolin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610130
1-(2-aminoquinolin-5-yl)-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134609941
N-[5-chloro-7-(trifluoromethyl)-1,6-naphthyridin-3-yl]-1-[1-(oxomethylidene)-2H-isoquinolin-5-yl]-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 176517941
N-[5-chloro-6-[5-(hydroxymethyl)triazol-1-yl]-3-pyridinyl]-1-(1-oxo-2H-isoquinolin-5-yl)-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610183
N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-1-isoquinolin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxamide
CID 134610069

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).