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

C19H23F3N8 — CID 135374623

IUPAC4-cyclopropyl-N-[1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1cnc(C(C)(C)n2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(C)n2)n1
InChIInChI=1S/C19H23F3N8/c1-5-29-10-24-16(28-29)18(3,4)30-9-14(11(2)27-30)25-17-23-8-13(19(20,21)22)15(26-17)12-6-7-12/h8-10,12H,5-7H2,1-4H3,(H,23,25,26)
InChIKeyURSUFVHHEXXFQH-UHFFFAOYSA-N
MW420.44 g/mol
LogP4.02
Rot. Bonds6

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

4-cyclopropyl-N-[1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374623) has the molecular formula C19H23F3N8 and a molecular weight of 420.44 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1-[2-(1-ethyl-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-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374623
Molecular FormulaC19H23F3N8
Molecular Weight420.44 g/mol
Exact Mass420.20
IUPAC Name4-cyclopropyl-N-[1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCn1cnc(C(C)(C)n2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(C)n2)n1
InChIInChI=1S/C19H23F3N8/c1-5-29-10-24-16(28-29)18(3,4)30-9-14(11(2)27-30)25-17-23-8-13(19(20,21)22)15(26-17)12-6-7-12/h8-10,12H,5-7H2,1-4H3,(H,23,25,26)
InChIKeyURSUFVHHEXXFQH-UHFFFAOYSA-N
XLogP4.02
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 54.02
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-(1-ethyl-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-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374623) is 4-cyclopropyl-N-[1-[2-(1-ethyl-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-(1-ethyl-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-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is CCn1cnc(C(C)(C)n2cc(Nc3ncc(C(F)(F)F)c(C4CC4)n3)c(C)n2)n1.
What is the InChIKey of 4-cyclopropyl-N-[1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is URSUFVHHEXXFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N8/c1-5-29-10-24-16(28-29)18(3,4)30-9-14(11(2)27-30)25-17-23-8-13(19(20,21)22)15(26-17)12-6-7-12/h8-10,12H,5-7H2,1-4H3,(H,23,25,26).
What are the key properties of 4-cyclopropyl-N-[1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[1-[2-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 420.44 g/mol, XLogP of 4.02, 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-(1-ethyl-1,2,4-triazol-3-yl)propan-2-yl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).