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

C17H19F3N8 — CID 135374351

IUPAC4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncn[nH]2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C17H19F3N8/c1-9-12(7-28(27-9)16(2,3)14-22-8-23-26-14)24-15-21-6-11(17(18,19)20)13(25-15)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,21,24,25)(H,22,23,26)
InChIKeyLHBWQODFJKDQAO-UHFFFAOYSA-N
MW392.39 g/mol
LogP3.52
Rot. Bonds5

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

4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374351) has the molecular formula C17H19F3N8 and a molecular weight of 392.39 g/mol. Its IUPAC name is 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374351
Molecular FormulaC17H19F3N8
Molecular Weight392.39 g/mol
Exact Mass392.17
IUPAC Name4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(C)(C)c2ncn[nH]2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C17H19F3N8/c1-9-12(7-28(27-9)16(2,3)14-22-8-23-26-14)24-15-21-6-11(17(18,19)20)13(25-15)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,21,24,25)(H,22,23,26)
InChIKeyLHBWQODFJKDQAO-UHFFFAOYSA-N
XLogP3.52
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374351) is 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(C)(C)c2ncn[nH]2)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is LHBWQODFJKDQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8/c1-9-12(7-28(27-9)16(2,3)14-22-8-23-26-14)24-15-21-6-11(17(18,19)20)13(25-15)10-4-5-10/h6-8,10H,4-5H2,1-3H3,(H,21,24,25)(H,22,23,26).
What are the key properties of 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 392.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[3-methyl-1-[2-(1H-1,2,4-triazol-5-yl)propan-2-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).