methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen

C26H19F3N8O3 — CID 142388002

IUPACmethyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen
SMILESCOC(=O)c1cc(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2C#N)nn1C.[H][H]
InChIInChI=1S/C26H17F3N8O3.H2/c1-36-21(25(39)40-2)10-19(35-36)22-14(11-30)9-15(12-32-22)34-24(38)17-13-33-37(23(17)26(27,28)29)20-7-3-6-18-16(20)5-4-8-31-18;/h3-10,12-13H,1-2H3,(H,34,38);1H
InChIKeyPGERVPWFTWERAZ-UHFFFAOYSA-N
MW548.49 g/mol
LogP4.39
Rot. Bonds5

About methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen

methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen (PubChem CID 142388002) has the molecular formula C26H19F3N8O3 and a molecular weight of 548.49 g/mol. Its IUPAC name is methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Namemethyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen
PubChem CID142388002
Molecular FormulaC26H19F3N8O3
Molecular Weight548.49 g/mol
Exact Mass548.15
IUPAC Namemethyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen
SMILESCOC(=O)c1cc(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2C#N)nn1C.[H][H]
InChIInChI=1S/C26H17F3N8O3.H2/c1-36-21(25(39)40-2)10-19(35-36)22-14(11-30)9-15(12-32-22)34-24(38)17-13-33-37(23(17)26(27,28)29)20-7-3-6-18-16(20)5-4-8-31-18;/h3-10,12-13H,1-2H3,(H,34,38);1H
InChIKeyPGERVPWFTWERAZ-UHFFFAOYSA-N
XLogP4.39
TPSA140.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.49
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen?
The IUPAC name of methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen (CID 142388002) is methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen.
What is the SMILES notation for methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen?
The canonical SMILES for methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen is COC(=O)c1cc(-c2ncc(NC(=O)c3cnn(-c4cccc5ncccc45)c3C(F)(F)F)cc2C#N)nn1C.[H][H].
What is the InChIKey of methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen?
The InChIKey is PGERVPWFTWERAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F3N8O3.H2/c1-36-21(25(39)40-2)10-19(35-36)22-14(11-30)9-15(12-32-22)34-24(38)17-13-33-37(23(17)26(27,28)29)20-7-3-6-18-16(20)5-4-8-31-18;/h3-10,12-13H,1-2H3,(H,34,38);1H.
What are the key properties of methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen?
methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen has a molecular weight of 548.49 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-cyano-5-[[1-quinolin-5-yl-5-(trifluoromethyl)pyrazole-4-carbonyl]amino]-2-pyridinyl]-1-methylpyrazole-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 142388002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).