N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide

C17H17F5N8O — CID 176796821

IUPACN-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cnn(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(F)F)n1
InChIInChI=1S/C17H17F5N8O/c1-9(2)29-7-12(14(28-29)15(18)19)26-16(31)11-6-25-30(27-11)10-3-4-23-13(5-10)24-8-17(20,21)22/h3-7,9,15H,8H2,1-2H3,(H,23,24)(H,26,31)
InChIKeyBYNJWVMUJHGKOX-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.60
Rot. Bonds7

About N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide

N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide (PubChem CID 176796821) has the molecular formula C17H17F5N8O and a molecular weight of 444.37 g/mol. Its IUPAC name is N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide
PubChem CID176796821
Molecular FormulaC17H17F5N8O
Molecular Weight444.37 g/mol
Exact Mass444.14
IUPAC NameN-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide
SMILESCC(C)n1cc(NC(=O)c2cnn(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(F)F)n1
InChIInChI=1S/C17H17F5N8O/c1-9(2)29-7-12(14(28-29)15(18)19)26-16(31)11-6-25-30(27-11)10-3-4-23-13(5-10)24-8-17(20,21)22/h3-7,9,15H,8H2,1-2H3,(H,23,24)(H,26,31)
InChIKeyBYNJWVMUJHGKOX-UHFFFAOYSA-N
XLogP3.60
TPSA102.55 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
The IUPAC name of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide (CID 176796821) is N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide.
What is the SMILES notation for N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
The canonical SMILES for N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide is CC(C)n1cc(NC(=O)c2cnn(-c3ccnc(NCC(F)(F)F)c3)n2)c(C(F)F)n1.
What is the InChIKey of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
The InChIKey is BYNJWVMUJHGKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N8O/c1-9(2)29-7-12(14(28-29)15(18)19)26-16(31)11-6-25-30(27-11)10-3-4-23-13(5-10)24-8-17(20,21)22/h3-7,9,15H,8H2,1-2H3,(H,23,24)(H,26,31).
What are the key properties of N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide?
N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide has a molecular weight of 444.37 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(difluoromethyl)-1-propan-2-ylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]triazole-4-carboxamide is sourced from PubChem (CID 176796821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).