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

C21H20F2N8O2 — CID 146381303

IUPAC3-(difluoromethyl)-1-(5-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOc1cncc(-n2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c(C(F)F)n2)c1
InChIInChI=1S/C21H20F2N8O2/c1-12(2)30-11-25-28-20(30)16-5-4-6-17(26-16)27-21(32)15-10-31(29-18(15)19(22)23)13-7-14(33-3)9-24-8-13/h4-12,19H,1-3H3,(H,26,27,32)
InChIKeyQBWWQBSLUYRUSC-UHFFFAOYSA-N
MW454.44 g/mol
LogP3.70
Rot. Bonds7

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

3-(difluoromethyl)-1-(5-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide (PubChem CID 146381303) has the molecular formula C21H20F2N8O2 and a molecular weight of 454.44 g/mol. Its IUPAC name is 3-(difluoromethyl)-1-(5-methoxy-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-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide
PubChem CID146381303
Molecular FormulaC21H20F2N8O2
Molecular Weight454.44 g/mol
Exact Mass454.17
IUPAC Name3-(difluoromethyl)-1-(5-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide
SMILESCOc1cncc(-n2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c(C(F)F)n2)c1
InChIInChI=1S/C21H20F2N8O2/c1-12(2)30-11-25-28-20(30)16-5-4-6-17(26-16)27-21(32)15-10-31(29-18(15)19(22)23)13-7-14(33-3)9-24-8-13/h4-12,19H,1-3H3,(H,26,27,32)
InChIKeyQBWWQBSLUYRUSC-UHFFFAOYSA-N
XLogP3.70
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.44
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-(4-Isopropyl-4H-1,2,4-triazol-3-yl)pyridin-2-yl)-3-methoxy-1-(pyrazin-2-yl)-1H-pyrazole-4-carboxamide
CID 146027049
2-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]pyridin-2-yl]pyridine-3-carboxamide
CID 153384514
6-[(1R)-1-[8-fluoro-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-a]pyridin-3-yl]ethyl]-3-methoxy-1,6-naphthyridin-5-one
CID 44179999
N-(2,2-difluoroethyl)-1-[[6-(dimethylamino)-5-methyl-pyrimidin-4-yl]methyl]-6-methoxy-pyrrolo[3,2-b]pyridine-3-carboxamide
CID 90467161
6-(1-methylpyrazol-4-yl)-N-(2-morpholin-4-yl-5-piperidin-1-yl-[1,3]oxazolo[4,5-b]pyridin-6-yl)pyridine-2-carboxamide
CID 118224427
US10774086, Example 19
CID 134551554
3-methoxy-1-methyl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
CID 146381268
3-methoxy-1-methyl-N-[6-[4-(1,1,1-trifluoropropan-2-yl)-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
CID 146381271
3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyridin-3-ylpyrazole-4-carboxamide
CID 146381295
1-ethyl-3-methoxy-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
CID 146381346
3-methoxy-1-pyrazin-2-yl-N-[6-[4-[(2S)-1,1,1-trifluoropropan-2-yl]-1,2,4-triazol-3-yl]-2-pyridinyl]pyrazole-4-carboxamide
CID 146381371
3-methoxy-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1-pyrimidin-5-ylpyrazole-4-carboxamide
CID 146381377

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethyl)-1-(5-methoxy-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-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide (CID 146381303) is 3-(difluoromethyl)-1-(5-methoxy-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-methoxy-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-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide is COc1cncc(-n2cc(C(=O)Nc3cccc(-c4nncn4C(C)C)n3)c(C(F)F)n2)c1.
What is the InChIKey of 3-(difluoromethyl)-1-(5-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide?
The InChIKey is QBWWQBSLUYRUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N8O2/c1-12(2)30-11-25-28-20(30)16-5-4-6-17(26-16)27-21(32)15-10-31(29-18(15)19(22)23)13-7-14(33-3)9-24-8-13/h4-12,19H,1-3H3,(H,26,27,32).
What are the key properties of 3-(difluoromethyl)-1-(5-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide?
3-(difluoromethyl)-1-(5-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide has a molecular weight of 454.44 g/mol, XLogP of 3.70, 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-methoxy-3-pyridinyl)-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]pyrazole-4-carboxamide is sourced from PubChem (CID 146381303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).