2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide

C23H17F3N6O — CID 137425334

IUPAC2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC#N
InChIInChI=1S/C23H17F3N6O/c1-14-11-15(21-28-13-16-12-17(23(24,25)26)4-5-18(16)30-21)3-6-19(14)31(2)22(33)20-7-9-29-32(20)10-8-27/h3-7,9,11-13H,10H2,1-2H3
InChIKeyMSCMHFHEQUIEQF-UHFFFAOYSA-N
MW450.42 g/mol
LogP4.62
Rot. Bonds4

About 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide

2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (PubChem CID 137425334) has the molecular formula C23H17F3N6O and a molecular weight of 450.42 g/mol. Its IUPAC name is 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
PubChem CID137425334
Molecular FormulaC23H17F3N6O
Molecular Weight450.42 g/mol
Exact Mass450.14
IUPAC Name2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide
SMILESCc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC#N
InChIInChI=1S/C23H17F3N6O/c1-14-11-15(21-28-13-16-12-17(23(24,25)26)4-5-18(16)30-21)3-6-19(14)31(2)22(33)20-7-9-29-32(20)10-8-27/h3-7,9,11-13H,10H2,1-2H3
InChIKeyMSCMHFHEQUIEQF-UHFFFAOYSA-N
XLogP4.62
TPSA87.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The IUPAC name of 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide (CID 137425334) is 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is Cc1cc(-c2ncc3cc(C(F)(F)F)ccc3n2)ccc1N(C)C(=O)c1ccnn1CC#N.
What is the InChIKey of 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
The InChIKey is MSCMHFHEQUIEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N6O/c1-14-11-15(21-28-13-16-12-17(23(24,25)26)4-5-18(16)30-21)3-6-19(14)31(2)22(33)20-7-9-29-32(20)10-8-27/h3-7,9,11-13H,10H2,1-2H3.
What are the key properties of 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide?
2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide has a molecular weight of 450.42 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyanomethyl)-N-methyl-N-[2-methyl-4-[6-(trifluoromethyl)quinazolin-2-yl]phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 137425334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).