tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate

C26H30F2N6O4 — CID 68589764

IUPACtert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(Nc3nc4ccnc(C(F)(F)C5CCOCC5)n4n3)cc21
InChIInChI=1S/C26H30F2N6O4/c1-24(2,3)38-23(36)33-18-14-16(6-7-17(18)25(4,5)21(33)35)30-22-31-19-8-11-29-20(34(19)32-22)26(27,28)15-9-12-37-13-10-15/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H,30,32)
InChIKeyNSJTXMFSVVSALK-UHFFFAOYSA-N
MW528.56 g/mol
LogP4.95
Rot. Bonds4

About tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate

tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate (PubChem CID 68589764) has the molecular formula C26H30F2N6O4 and a molecular weight of 528.56 g/mol. Its IUPAC name is tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate
PubChem CID68589764
Molecular FormulaC26H30F2N6O4
Molecular Weight528.56 g/mol
Exact Mass528.23
IUPAC Nametert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(Nc3nc4ccnc(C(F)(F)C5CCOCC5)n4n3)cc21
InChIInChI=1S/C26H30F2N6O4/c1-24(2,3)38-23(36)33-18-14-16(6-7-17(18)25(4,5)21(33)35)30-22-31-19-8-11-29-20(34(19)32-22)26(27,28)15-9-12-37-13-10-15/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H,30,32)
InChIKeyNSJTXMFSVVSALK-UHFFFAOYSA-N
XLogP4.95
TPSA110.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate?
The IUPAC name of tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate (CID 68589764) is tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate?
The canonical SMILES for tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(Nc3nc4ccnc(C(F)(F)C5CCOCC5)n4n3)cc21.
What is the InChIKey of tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate?
The InChIKey is NSJTXMFSVVSALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N6O4/c1-24(2,3)38-23(36)33-18-14-16(6-7-17(18)25(4,5)21(33)35)30-22-31-19-8-11-29-20(34(19)32-22)26(27,28)15-9-12-37-13-10-15/h6-8,11,14-15H,9-10,12-13H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate?
tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate has a molecular weight of 528.56 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate is sourced from PubChem (CID 68589764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).