2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile

C16H17F3N6 — CID 135374582

IUPAC2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
SMILESCn1nc(C(C)(C)C#N)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C16H17F3N6/c1-15(2,8-20)11-6-12(25(3)24-11)22-14-21-7-10(16(17,18)19)13(23-14)9-4-5-9/h6-7,9H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyGSHZFGIGCFVLSE-UHFFFAOYSA-N
MW350.35 g/mol
LogP3.65
Rot. Bonds4

About 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile

2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile (PubChem CID 135374582) has the molecular formula C16H17F3N6 and a molecular weight of 350.35 g/mol. Its IUPAC name is 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
PubChem CID135374582
Molecular FormulaC16H17F3N6
Molecular Weight350.35 g/mol
Exact Mass350.15
IUPAC Name2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile
SMILESCn1nc(C(C)(C)C#N)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C16H17F3N6/c1-15(2,8-20)11-6-12(25(3)24-11)22-14-21-7-10(16(17,18)19)13(23-14)9-4-5-9/h6-7,9H,4-5H2,1-3H3,(H,21,22,23)
InChIKeyGSHZFGIGCFVLSE-UHFFFAOYSA-N
XLogP3.65
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.35
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile (CID 135374582) is 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile is Cn1nc(C(C)(C)C#N)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
The InChIKey is GSHZFGIGCFVLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F3N6/c1-15(2,8-20)11-6-12(25(3)24-11)22-14-21-7-10(16(17,18)19)13(23-14)9-4-5-9/h6-7,9H,4-5H2,1-3H3,(H,21,22,23).
What are the key properties of 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile?
2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile has a molecular weight of 350.35 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-cyclopropyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1-methylpyrazol-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 135374582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).