3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide

C22H23F2N9O — CID 146381569

IUPAC3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cn(-c3cncc(N(C)C)c3)nc2C(F)F)n1
InChIInChI=1S/C22H23F2N9O/c1-13(2)32-12-26-29-21(32)17-6-5-7-18(27-17)28-22(34)16-11-33(30-19(16)20(23)24)15-8-14(31(3)4)9-25-10-15/h5-13,20H,1-4H3,(H,27,28,34)
InChIKeyCJJLANCDSIZLIO-UHFFFAOYSA-N
MW467.48 g/mol
LogP3.76
Rot. Bonds7

About 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide

3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 146381569) has the molecular formula C22H23F2N9O and a molecular weight of 467.48 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID146381569
Molecular FormulaC22H23F2N9O
Molecular Weight467.48 g/mol
Exact Mass467.20
IUPAC Name3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cn(-c3cncc(N(C)C)c3)nc2C(F)F)n1
InChIInChI=1S/C22H23F2N9O/c1-13(2)32-12-26-29-21(32)17-6-5-7-18(27-17)28-22(34)16-11-33(30-19(16)20(23)24)15-8-14(31(3)4)9-25-10-15/h5-13,20H,1-4H3,(H,27,28,34)
InChIKeyCJJLANCDSIZLIO-UHFFFAOYSA-N
XLogP3.76
TPSA106.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.48
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The IUPAC name of 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide (CID 146381569) is 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide.
What is the SMILES notation for 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The canonical SMILES for 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide is CC(C)n1cnnc1-c1cccc(NC(=O)c2cn(-c3cncc(N(C)C)c3)nc2C(F)F)n1.
What is the InChIKey of 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is CJJLANCDSIZLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F2N9O/c1-13(2)32-12-26-29-21(32)17-6-5-7-18(27-17)28-22(34)16-11-33(30-19(16)20(23)24)15-8-14(31(3)4)9-25-10-15/h5-13,20H,1-4H3,(H,27,28,34).
What are the key properties of 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 467.48 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethyl)-1-[5-(dimethylamino)-3-pyridinyl]-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 146381569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).