7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine

C14H17F5N6O — CID 121401559

IUPAC7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
SMILESCCCn1nnc2c(N3CCC(F)(F)C3)nc(O[C@@H](C)C(F)(F)F)nc21
InChIInChI=1S/C14H17F5N6O/c1-3-5-25-11-9(22-23-25)10(24-6-4-13(15,16)7-24)20-12(21-11)26-8(2)14(17,18)19/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKRARKWCLCJBVMX-QMMMGPOBSA-N
MW380.32 g/mol
LogP2.81
Rot. Bonds5

About 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine

7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine (PubChem CID 121401559) has the molecular formula C14H17F5N6O and a molecular weight of 380.32 g/mol. Its IUPAC name is 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
PubChem CID121401559
Molecular FormulaC14H17F5N6O
Molecular Weight380.32 g/mol
Exact Mass380.14
IUPAC Name7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine
SMILESCCCn1nnc2c(N3CCC(F)(F)C3)nc(O[C@@H](C)C(F)(F)F)nc21
InChIInChI=1S/C14H17F5N6O/c1-3-5-25-11-9(22-23-25)10(24-6-4-13(15,16)7-24)20-12(21-11)26-8(2)14(17,18)19/h8H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyKRARKWCLCJBVMX-QMMMGPOBSA-N
XLogP2.81
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123435529
5-tert-butyl-3-[(2,5-dichloro-3-pyridinyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558977
N-[(3S)-1-[3-[(2-chlorophenyl)methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 121395522
4-[amino-[(2-chlorophenyl)methyl]amino]-6-(3,3-difluoropyrrolidin-1-yl)-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidin-5-amine
CID 144802580
6-(3,3-difluoropyrrolidin-1-yl)-4-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-2-(1,1,1-trifluoropropan-2-yloxy)pyrimidine-4,5-diamine
CID 123468549
5-tert-butyl-3-[(2-chloro-3-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558827
5-tert-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 71558826
N-[(3S)-1-[3-[[2-(trifluoromethyl)phenyl]methyl]-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidin-7-yl]pyrrolidin-3-yl]acetamide
CID 121395524
5-butyl-3-[(2-chloro-5-fluorophenyl)methyl]-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
CID 152575673
3-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]-6-methyl-4-methylideneoxazine
CID 163416603
[2-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-3-yl]methyl]phenyl]methyl thiocyanate
CID 138605928
5-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(2-isothiocyanatophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150363668

Frequently Asked Questions

What is the IUPAC name of 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?
The IUPAC name of 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine (CID 121401559) is 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?
The canonical SMILES for 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine is CCCn1nnc2c(N3CCC(F)(F)C3)nc(O[C@@H](C)C(F)(F)F)nc21.
What is the InChIKey of 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?
The InChIKey is KRARKWCLCJBVMX-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H17F5N6O/c1-3-5-25-11-9(22-23-25)10(24-6-4-13(15,16)7-24)20-12(21-11)26-8(2)14(17,18)19/h8H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine?
7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine has a molecular weight of 380.32 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,3-difluoropyrrolidin-1-yl)-3-propyl-5-[(2S)-1,1,1-trifluoropropan-2-yl]oxytriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 121401559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).