4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

C18H19F5N8 — CID 140943283

IUPAC4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1c(Nc2ncc(C(F)(F)F)c(NCC(F)F)n2)cnn1C1CC(n2cccn2)C1
InChIInChI=1S/C18H19F5N8/c1-10-14(8-27-31(10)12-5-11(6-12)30-4-2-3-26-30)28-17-25-7-13(18(21,22)23)16(29-17)24-9-15(19)20/h2-4,7-8,11-12,15H,5-6,9H2,1H3,(H2,24,25,28,29)
InChIKeySNQOIXFJMKQSFI-UHFFFAOYSA-N
MW442.40 g/mol
LogP4.19
Rot. Bonds7

About 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine

4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (PubChem CID 140943283) has the molecular formula C18H19F5N8 and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
PubChem CID140943283
Molecular FormulaC18H19F5N8
Molecular Weight442.40 g/mol
Exact Mass442.17
IUPAC Name4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
SMILESCc1c(Nc2ncc(C(F)(F)F)c(NCC(F)F)n2)cnn1C1CC(n2cccn2)C1
InChIInChI=1S/C18H19F5N8/c1-10-14(8-27-31(10)12-5-11(6-12)30-4-2-3-26-30)28-17-25-7-13(18(21,22)23)16(29-17)24-9-15(19)20/h2-4,7-8,11-12,15H,5-6,9H2,1H3,(H2,24,25,28,29)
InChIKeySNQOIXFJMKQSFI-UHFFFAOYSA-N
XLogP4.19
TPSA85.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine (CID 140943283) is 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is Cc1c(Nc2ncc(C(F)(F)F)c(NCC(F)F)n2)cnn1C1CC(n2cccn2)C1.
What is the InChIKey of 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
The InChIKey is SNQOIXFJMKQSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F5N8/c1-10-14(8-27-31(10)12-5-11(6-12)30-4-2-3-26-30)28-17-25-7-13(18(21,22)23)16(29-17)24-9-15(19)20/h2-4,7-8,11-12,15H,5-6,9H2,1H3,(H2,24,25,28,29).
What are the key properties of 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine?
4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine has a molecular weight of 442.40 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-difluoroethyl)-2-N-[5-methyl-1-(3-pyrazol-1-ylcyclobutyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 140943283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).