tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

C26H35N7O4 — CID 118386398

IUPACtert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C26H35N7O4/c1-16(17-10-23(34)27-12-17)36-24-20-15-31(5)30-22(20)11-21(29-24)18-13-28-33(14-18)19-6-8-32(9-7-19)25(35)37-26(2,3)4/h11,13-17,19H,6-10,12H2,1-5H3,(H,27,34)/t16-,17-/m1/s1
InChIKeyQEBDJNFPLKROSU-IAGOWNOFSA-N
MW509.61 g/mol
LogP3.31
Rot. Bonds5

About tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 118386398) has the molecular formula C26H35N7O4 and a molecular weight of 509.61 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID118386398
Molecular FormulaC26H35N7O4
Molecular Weight509.61 g/mol
Exact Mass509.28
IUPAC Nametert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESC[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1
InChIInChI=1S/C26H35N7O4/c1-16(17-10-23(34)27-12-17)36-24-20-15-31(5)30-22(20)11-21(29-24)18-13-28-33(14-18)19-6-8-32(9-7-19)25(35)37-26(2,3)4/h11,13-17,19H,6-10,12H2,1-5H3,(H,27,34)/t16-,17-/m1/s1
InChIKeyQEBDJNFPLKROSU-IAGOWNOFSA-N
XLogP3.31
TPSA116.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.61
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 118386398) is tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is C[C@@H](Oc1nc(-c2cnn(C3CCN(C(=O)OC(C)(C)C)CC3)c2)cc2nn(C)cc12)[C@H]1CNC(=O)C1.
What is the InChIKey of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is QEBDJNFPLKROSU-IAGOWNOFSA-N. The full InChI is InChI=1S/C26H35N7O4/c1-16(17-10-23(34)27-12-17)36-24-20-15-31(5)30-22(20)11-21(29-24)18-13-28-33(14-18)19-6-8-32(9-7-19)25(35)37-26(2,3)4/h11,13-17,19H,6-10,12H2,1-5H3,(H,27,34)/t16-,17-/m1/s1.
What are the key properties of tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 509.61 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-methyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]pyrazolo[4,3-c]pyridin-6-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 118386398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).