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

C27H31F2N5O4 — CID 91298065

IUPACtert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(Nc3nc4cccc(C(F)(F)C5CCOCC5)n4n3)cc21
InChIInChI=1S/C27H31F2N5O4/c1-25(2,3)38-24(36)33-19-15-17(9-10-18(19)26(4,5)22(33)35)30-23-31-21-8-6-7-20(34(21)32-23)27(28,29)16-11-13-37-14-12-16/h6-10,15-16H,11-14H2,1-5H3,(H,30,32)
InChIKeyZNBIVKHVXHLQMQ-UHFFFAOYSA-N
MW527.57 g/mol
LogP5.55
Rot. Bonds4

About tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate (PubChem CID 91298065) has the molecular formula C27H31F2N5O4 and a molecular weight of 527.57 g/mol. Its IUPAC name is tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate
PubChem CID91298065
Molecular FormulaC27H31F2N5O4
Molecular Weight527.57 g/mol
Exact Mass527.23
IUPAC Nametert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(Nc3nc4cccc(C(F)(F)C5CCOCC5)n4n3)cc21
InChIInChI=1S/C27H31F2N5O4/c1-25(2,3)38-24(36)33-19-15-17(9-10-18(19)26(4,5)22(33)35)30-23-31-21-8-6-7-20(34(21)32-23)27(28,29)16-11-13-37-14-12-16/h6-10,15-16H,11-14H2,1-5H3,(H,30,32)
InChIKeyZNBIVKHVXHLQMQ-UHFFFAOYSA-N
XLogP5.55
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.57
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 59276527
6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 68587729
6-[[5-[Difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylic acid
CID 68589342
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
6-(5-(Hydroxy(tetrahydro-2H-pyran-4-yl)methyl)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)-3,3-dimethylindolin-2-one
CID 46183048
3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one
CID 46183049
3,3-Dimethyl-6-(5-(tetrahydro-2h-pyran-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-2-ylamino)indolin-2-one
CID 46183280
3,3-dimethyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-2H-isoindol-1-one
CID 46184714
6-[[5-(4-hydroxypiperidin-1-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3,3-dimethyl-1H-indol-2-one
CID 46184715
1-methyl-6-[[5-(oxan-4-ylmethyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3H-indol-2-one
CID 46184972
1-methyl-6-[[5-(oxan-4-ylamino)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3H-indol-2-one
CID 46184973
3,3-dimethyl-6-[[5-[methyl-[(3S)-oxolan-3-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1H-indol-2-one
CID 46184975

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate (CID 91298065) is tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-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-a]pyridin-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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C)(C)c2ccc(Nc3nc4cccc(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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate?
The InChIKey is ZNBIVKHVXHLQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F2N5O4/c1-25(2,3)38-24(36)33-19-15-17(9-10-18(19)26(4,5)22(33)35)30-23-31-21-8-6-7-20(34(21)32-23)27(28,29)16-11-13-37-14-12-16/h6-10,15-16H,11-14H2,1-5H3,(H,30,32).
What are the key properties of tert-butyl 6-[[5-[difluoro(oxan-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyridin-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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate has a molecular weight of 527.57 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-a]pyridin-2-yl]amino]-3,3-dimethyl-2-oxoindole-1-carboxylate is sourced from PubChem (CID 91298065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).