4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C15H13F5N8 — CID 135374660

IUPAC4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(F)(F)c2ncn[nH]2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C15H13F5N8/c1-7-10(5-28(27-7)15(19,20)12-22-6-23-26-12)24-13-21-4-9(14(16,17)18)11(25-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,21,24,25)(H,22,23,26)
InChIKeyXDWQVGWOPAZTJZ-UHFFFAOYSA-N
MW400.32 g/mol
LogP3.34
Rot. Bonds5

About 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374660) has the molecular formula C15H13F5N8 and a molecular weight of 400.32 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374660
Molecular FormulaC15H13F5N8
Molecular Weight400.32 g/mol
Exact Mass400.12
IUPAC Name4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(F)(F)c2ncn[nH]2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C15H13F5N8/c1-7-10(5-28(27-7)15(19,20)12-22-6-23-26-12)24-13-21-4-9(14(16,17)18)11(25-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,21,24,25)(H,22,23,26)
InChIKeyXDWQVGWOPAZTJZ-UHFFFAOYSA-N
XLogP3.34
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374660) is 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(F)(F)c2ncn[nH]2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is XDWQVGWOPAZTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F5N8/c1-7-10(5-28(27-7)15(19,20)12-22-6-23-26-12)24-13-21-4-9(14(16,17)18)11(25-13)8-2-3-8/h4-6,8H,2-3H2,1H3,(H,21,24,25)(H,22,23,26).
What are the key properties of 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 400.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[1-[difluoro(1H-1,2,4-triazol-5-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).