4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide

C22H13ClF3N9O2 — CID 134610118

IUPAC4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C22H13ClF3N9O2/c23-14-7-11(9-28-20(14)35-29-5-6-30-35)32-21(37)13-10-31-34(18(13)22(24,25)26)17-8-16(19(27)36)33-15-4-2-1-3-12(15)17/h1-10H,(H2,27,36)(H,32,37)
InChIKeyMXPMTBDVBJBDRD-UHFFFAOYSA-N
MW527.85 g/mol
LogP3.42
Rot. Bonds5

About 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide

4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide (PubChem CID 134610118) has the molecular formula C22H13ClF3N9O2 and a molecular weight of 527.85 g/mol. Its IUPAC name is 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide
PubChem CID134610118
Molecular FormulaC22H13ClF3N9O2
Molecular Weight527.85 g/mol
Exact Mass527.08
IUPAC Name4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide
SMILESNC(=O)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2n1
InChIInChI=1S/C22H13ClF3N9O2/c23-14-7-11(9-28-20(14)35-29-5-6-30-35)32-21(37)13-10-31-34(18(13)22(24,25)26)17-8-16(19(27)36)33-15-4-2-1-3-12(15)17/h1-10H,(H2,27,36)(H,32,37)
InChIKeyMXPMTBDVBJBDRD-UHFFFAOYSA-N
XLogP3.42
TPSA146.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.85
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide?
The IUPAC name of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide (CID 134610118) is 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide.
What is the SMILES notation for 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide?
The canonical SMILES for 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide is NC(=O)c1cc(-n2ncc(C(=O)Nc3cnc(-n4nccn4)c(Cl)c3)c2C(F)(F)F)c2ccccc2n1.
What is the InChIKey of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide?
The InChIKey is MXPMTBDVBJBDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF3N9O2/c23-14-7-11(9-28-20(14)35-29-5-6-30-35)32-21(37)13-10-31-34(18(13)22(24,25)26)17-8-16(19(27)36)33-15-4-2-1-3-12(15)17/h1-10H,(H2,27,36)(H,32,37).
What are the key properties of 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide?
4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide has a molecular weight of 527.85 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[5-chloro-6-(triazol-2-yl)-3-pyridinyl]carbamoyl]-5-(trifluoromethyl)pyrazol-1-yl]quinoline-2-carboxamide is sourced from PubChem (CID 134610118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).