5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

C19H20ClF3N6 — CID 152575673

IUPAC5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCCCc1nc(N2CCC(F)(F)C2)c2nnn(Cc3cc(F)ccc3Cl)c2n1
InChIInChI=1S/C19H20ClF3N6/c1-2-3-4-15-24-17(28-8-7-19(22,23)11-28)16-18(25-15)29(27-26-16)10-12-9-13(21)5-6-14(12)20/h5-6,9H,2-4,7-8,10-11H2,1H3
InChIKeyYSKOSAJQLJUIAS-UHFFFAOYSA-N
MW424.86 g/mol
LogP4.25
Rot. Bonds6

About 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine

5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 152575673) has the molecular formula C19H20ClF3N6 and a molecular weight of 424.86 g/mol. Its IUPAC name is 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID152575673
Molecular FormulaC19H20ClF3N6
Molecular Weight424.86 g/mol
Exact Mass424.14
IUPAC Name5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCCCc1nc(N2CCC(F)(F)C2)c2nnn(Cc3cc(F)ccc3Cl)c2n1
InChIInChI=1S/C19H20ClF3N6/c1-2-3-4-15-24-17(28-8-7-19(22,23)11-28)16-18(25-15)29(27-26-16)10-12-9-13(21)5-6-14(12)20/h5-6,9H,2-4,7-8,10-11H2,1H3
InChIKeyYSKOSAJQLJUIAS-UHFFFAOYSA-N
XLogP4.25
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.86
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 152575673) is 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CCCCc1nc(N2CCC(F)(F)C2)c2nnn(Cc3cc(F)ccc3Cl)c2n1.
What is the InChIKey of 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is YSKOSAJQLJUIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClF3N6/c1-2-3-4-15-24-17(28-8-7-19(22,23)11-28)16-18(25-15)29(27-26-16)10-12-9-13(21)5-6-14(12)20/h5-6,9H,2-4,7-8,10-11H2,1H3.
What are the key properties of 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 424.86 g/mol, XLogP of 4.25, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 152575673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).