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

C16H15F5N8 — CID 135374340

IUPAC4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(F)(F)c2ncnn2C)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C16H15F5N8/c1-8-11(6-29(27-8)16(20,21)13-23-7-24-28(13)2)25-14-22-5-10(15(17,18)19)12(26-14)9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,22,25,26)
InChIKeyDZCZLIUYUNDSPB-UHFFFAOYSA-N
MW414.34 g/mol
LogP3.35
Rot. Bonds5

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

4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 135374340) has the molecular formula C16H15F5N8 and a molecular weight of 414.34 g/mol. Its IUPAC name is 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID135374340
Molecular FormulaC16H15F5N8
Molecular Weight414.34 g/mol
Exact Mass414.13
IUPAC Name4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1nn(C(F)(F)c2ncnn2C)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1
InChIInChI=1S/C16H15F5N8/c1-8-11(6-29(27-8)16(20,21)13-23-7-24-28(13)2)25-14-22-5-10(15(17,18)19)12(26-14)9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,22,25,26)
InChIKeyDZCZLIUYUNDSPB-UHFFFAOYSA-N
XLogP3.35
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.34
LogP ≤ 53.35
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-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine (CID 135374340) is 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is Cc1nn(C(F)(F)c2ncnn2C)cc1Nc1ncc(C(F)(F)F)c(C2CC2)n1.
What is the InChIKey of 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is DZCZLIUYUNDSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F5N8/c1-8-11(6-29(27-8)16(20,21)13-23-7-24-28(13)2)25-14-22-5-10(15(17,18)19)12(26-14)9-3-4-9/h5-7,9H,3-4H2,1-2H3,(H,22,25,26).
What are the key properties of 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine?
4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 414.34 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[1-[difluoro-(2-methyl-1,2,4-triazol-3-yl)methyl]-3-methylpyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 135374340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).