4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide

C24H28F2N10O2 — CID 175123625

IUPAC4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nonc2Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)C=N1
InChIInChI=1S/C24H28F2N10O2/c1-5-6-7-23(13-28-23)8-10-27-20(37)16-15(33-38-34-16)12-36-31-17-18(32-36)29-21(22(2,3)4)30-19(17)35-11-9-24(25,26)14-35/h1,13H,6-12,14H2,2-4H3,(H,27,37)
InChIKeyUFXHQZLRRTWKBN-UHFFFAOYSA-N
MW526.55 g/mol
LogP2.15
Rot. Bonds9

About 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide

4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide (PubChem CID 175123625) has the molecular formula C24H28F2N10O2 and a molecular weight of 526.55 g/mol. Its IUPAC name is 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide.

Molecular Properties

Compound Name4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
PubChem CID175123625
Molecular FormulaC24H28F2N10O2
Molecular Weight526.55 g/mol
Exact Mass526.24
IUPAC Name4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide
SMILESC#CCCC1(CCNC(=O)c2nonc2Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)C=N1
InChIInChI=1S/C24H28F2N10O2/c1-5-6-7-23(13-28-23)8-10-27-20(37)16-15(33-38-34-16)12-36-31-17-18(32-36)29-21(22(2,3)4)30-19(17)35-11-9-24(25,26)14-35/h1,13H,6-12,14H2,2-4H3,(H,27,37)
InChIKeyUFXHQZLRRTWKBN-UHFFFAOYSA-N
XLogP2.15
TPSA140.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.55
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The IUPAC name of 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide (CID 175123625) is 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide.
What is the SMILES notation for 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The canonical SMILES for 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide is C#CCCC1(CCNC(=O)c2nonc2Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)C=N1.
What is the InChIKey of 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide?
The InChIKey is UFXHQZLRRTWKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N10O2/c1-5-6-7-23(13-28-23)8-10-27-20(37)16-15(33-38-34-16)12-36-31-17-18(32-36)29-21(22(2,3)4)30-19(17)35-11-9-24(25,26)14-35/h1,13H,6-12,14H2,2-4H3,(H,27,37).
What are the key properties of 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide?
4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide has a molecular weight of 526.55 g/mol, XLogP of 2.15, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]methyl]-N-[2-(2-but-3-ynylazirin-2-yl)ethyl]-1,2,5-oxadiazole-3-carboxamide is sourced from PubChem (CID 175123625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).