1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one

C39H44F4N14O — CID 151963549

IUPAC1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CC(C(=O)C(Cn3nc4nc(C(C)(C)C)nc(N5CCC(F)(F)C5)c4n3)c3ccccn3)c3ccccn3)nc2n1
InChIInChI=1S/C39H44F4N14O/c1-36(2,3)34-46-30-27(32(48-34)54-17-13-38(40,41)21-54)50-56(52-30)19-23(25-11-7-9-15-44-25)29(58)24(26-12-8-10-16-45-26)20-57-51-28-31(53-57)47-35(37(4,5)6)49-33(28)55-18-14-39(42,43)22-55/h7-12,15-16,23-24H,13-14,17-22H2,1-6H3
InChIKeyTZEGHIBJZTUYOO-UHFFFAOYSA-N
MW800.87 g/mol
LogP5.67
Rot. Bonds10

About 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one

1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one (PubChem CID 151963549) has the molecular formula C39H44F4N14O and a molecular weight of 800.87 g/mol. Its IUPAC name is 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one.

Molecular Properties

Compound Name1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one
PubChem CID151963549
Molecular FormulaC39H44F4N14O
Molecular Weight800.87 g/mol
Exact Mass800.38
IUPAC Name1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CC(C(=O)C(Cn3nc4nc(C(C)(C)C)nc(N5CCC(F)(F)C5)c4n3)c3ccccn3)c3ccccn3)nc2n1
InChIInChI=1S/C39H44F4N14O/c1-36(2,3)34-46-30-27(32(48-34)54-17-13-38(40,41)21-54)50-56(52-30)19-23(25-11-7-9-15-44-25)29(58)24(26-12-8-10-16-45-26)20-57-51-28-31(53-57)47-35(37(4,5)6)49-33(28)55-18-14-39(42,43)22-55/h7-12,15-16,23-24H,13-14,17-22H2,1-6H3
InChIKeyTZEGHIBJZTUYOO-UHFFFAOYSA-N
XLogP5.67
TPSA162.31 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Analyze 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one with MolForge

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Related Compounds

US10544143, Example 962
CID 138686454
US10730877, Example 763
CID 138686401
US10730877, Example 767
CID 138722015
US10730877, Example 776
CID 138725606
US10730877, Example 775
CID 147689106
(4-fluorophenyl)(2-(4-(6-(1-methyl-1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl)pyrimidin-5-yl)methanone
CID 118022251
3,8-dimethyl-6-[2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine;N,3-dimethyl-6-[2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine-8-carboxamide
CID 118278222
2,3-Dimethyl-6-[2-(1-methyl-4-pyrazin-2-ylimidazol-2-yl)ethyl]imidazo[1,2-b]pyridazine;3,8-dimethyl-6-[2-(1-methyl-4-pyridin-2-ylimidazol-2-yl)ethyl]-2-(trifluoromethyl)imidazo[1,2-b]pyridazine
CID 118278245
4-amino-5-cyclopropyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 121348145
4-amino-5-[5-(difluoromethyl)pyridin-2-yl]-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 121348146
4-amino-5-cyclopropyl-2-[8-(3,3,4,4,4-pentafluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 121348151
4-amino-5-methyl-2-[8-(4,4,4-trifluorobutyl)-[1,2,4]triazolo[1,5-a]pyrazin-6-yl]-5-[5-(trifluoromethyl)pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-one
CID 121348152

Frequently Asked Questions

What is the IUPAC name of 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one?
The IUPAC name of 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one (CID 151963549) is 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one.
What is the SMILES notation for 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one?
The canonical SMILES for 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CC(C(=O)C(Cn3nc4nc(C(C)(C)C)nc(N5CCC(F)(F)C5)c4n3)c3ccccn3)c3ccccn3)nc2n1.
What is the InChIKey of 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one?
The InChIKey is TZEGHIBJZTUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44F4N14O/c1-36(2,3)34-46-30-27(32(48-34)54-17-13-38(40,41)21-54)50-56(52-30)19-23(25-11-7-9-15-44-25)29(58)24(26-12-8-10-16-45-26)20-57-51-28-31(53-57)47-35(37(4,5)6)49-33(28)55-18-14-39(42,43)22-55/h7-12,15-16,23-24H,13-14,17-22H2,1-6H3.
What are the key properties of 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one?
1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one has a molecular weight of 800.87 g/mol, XLogP of 5.67, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis[5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidin-2-yl]-2,4-dipyridin-2-ylpentan-3-one is sourced from PubChem (CID 151963549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).