N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide

C23H18F3N7O — CID 134178612

IUPACN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N
InChIInChI=1S/C23H18F3N7O/c1-13-15(3-5-21(28)31-13)9-30-22(34)18-12-33(32-20(18)8-27)11-14-2-4-19-16(6-14)7-17(10-29-19)23(24,25)26/h2-7,10,12H,9,11H2,1H3,(H2,28,31)(H,30,34)
InChIKeyHSOXCLRPEGJBFZ-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.59
Rot. Bonds5

About N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide

N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide (PubChem CID 134178612) has the molecular formula C23H18F3N7O and a molecular weight of 465.44 g/mol. Its IUPAC name is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide
PubChem CID134178612
Molecular FormulaC23H18F3N7O
Molecular Weight465.44 g/mol
Exact Mass465.15
IUPAC NameN-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide
SMILESCc1nc(N)ccc1CNC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N
InChIInChI=1S/C23H18F3N7O/c1-13-15(3-5-21(28)31-13)9-30-22(34)18-12-33(32-20(18)8-27)11-14-2-4-19-16(6-14)7-17(10-29-19)23(24,25)26/h2-7,10,12H,9,11H2,1H3,(H2,28,31)(H,30,34)
InChIKeyHSOXCLRPEGJBFZ-UHFFFAOYSA-N
XLogP3.59
TPSA122.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide (CID 134178612) is N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide is Cc1nc(N)ccc1CNC(=O)c1cn(Cc2ccc3ncc(C(F)(F)F)cc3c2)nc1C#N.
What is the InChIKey of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide?
The InChIKey is HSOXCLRPEGJBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N7O/c1-13-15(3-5-21(28)31-13)9-30-22(34)18-12-33(32-20(18)8-27)11-14-2-4-19-16(6-14)7-17(10-29-19)23(24,25)26/h2-7,10,12H,9,11H2,1H3,(H2,28,31)(H,30,34).
What are the key properties of N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide?
N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide has a molecular weight of 465.44 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2-methyl-3-pyridinyl)methyl]-3-cyano-1-[[3-(trifluoromethyl)quinolin-6-yl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 134178612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).