4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine

C18H19F5N8 — CID 135374440

IUPAC4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncnn2C(F)F)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C18H19F5N8/c1-9-12(7-30(29-9)17(2,3)14-25-8-26-31(14)15(19)20)27-16-24-6-11(18(21,22)23)13(28-16)10-4-5-10/h6-8,10,15H,4-5H2,1-3H3,(H,24,27,28)
InChIKeyURRCKCFGYDBHNR-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.39
Rot. Bonds6

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

4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374440) has the molecular formula C18H19F5N8 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374440
Molecular FormulaC18H19F5N8
Molecular Weight442.40 g/mol
Exact Mass442.17
IUPAC Name4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncnn2C(F)F)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C18H19F5N8/c1-9-12(7-30(29-9)17(2,3)14-25-8-26-31(14)15(19)20)27-16-24-6-11(18(21,22)23)13(28-16)10-4-5-10/h6-8,10,15H,4-5H2,1-3H3,(H,24,27,28)
InChIKeyURRCKCFGYDBHNR-UHFFFAOYSA-N
XLogP4.39
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374440) is 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(C)(C)c2ncnn2C(F)F)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is URRCKCFGYDBHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N8/c1-9-12(7-30(29-9)17(2,3)14-25-8-26-31(14)15(19)20)27-16-24-6-11(18(21,22)23)13(28-16)10-4-5-10/h6-8,10,15H,4-5H2,1-3H3,(H,24,27,28).
What are the key properties of 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 442.40 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[1-[2-[2-(difluoromethyl)-1,2,4-triazol-3-yl]propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).