tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate

C37H37F2N5O5 — CID 123493332

IUPACtert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc(-c3c[nH]c4ncccc34)c2)CC1
InChIInChI=1S/C37H37F2N5O5/c1-37(2,3)49-36(47)43-14-10-26(11-15-43)48-27-17-24(16-25(19-27)30-21-41-33-28(30)6-4-12-40-33)20-42-34(45)29-7-5-13-44(35(29)46)22-23-8-9-31(38)32(39)18-23/h4-9,12-13,16-19,21,26H,10-11,14-15,20,22H2,1-3H3,(H,40,41)(H,42,45)
InChIKeyDSFALHAEQJJDEF-UHFFFAOYSA-N
MW669.73 g/mol
LogP6.43
Rot. Bonds8

About tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate

tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 123493332) has the molecular formula C37H37F2N5O5 and a molecular weight of 669.73 g/mol. Its IUPAC name is tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate
PubChem CID123493332
Molecular FormulaC37H37F2N5O5
Molecular Weight669.73 g/mol
Exact Mass669.28
IUPAC Nametert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc(-c3c[nH]c4ncccc34)c2)CC1
InChIInChI=1S/C37H37F2N5O5/c1-37(2,3)49-36(47)43-14-10-26(11-15-43)48-27-17-24(16-25(19-27)30-21-41-33-28(30)6-4-12-40-33)20-42-34(45)29-7-5-13-44(35(29)46)22-23-8-9-31(38)32(39)18-23/h4-9,12-13,16-19,21,26H,10-11,14-15,20,22H2,1-3H3,(H,40,41)(H,42,45)
InChIKeyDSFALHAEQJJDEF-UHFFFAOYSA-N
XLogP6.43
TPSA118.55 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.73
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate (CID 123493332) is tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc(CNC(=O)c3cccn(Cc4ccc(F)c(F)c4)c3=O)cc(-c3c[nH]c4ncccc34)c2)CC1.
What is the InChIKey of tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is DSFALHAEQJJDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37F2N5O5/c1-37(2,3)49-36(47)43-14-10-26(11-15-43)48-27-17-24(16-25(19-27)30-21-41-33-28(30)6-4-12-40-33)20-42-34(45)29-7-5-13-44(35(29)46)22-23-8-9-31(38)32(39)18-23/h4-9,12-13,16-19,21,26H,10-11,14-15,20,22H2,1-3H3,(H,40,41)(H,42,45).
What are the key properties of tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate?
tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 669.73 g/mol, XLogP of 6.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[[[1-[(3,4-difluorophenyl)methyl]-2-oxopyridine-3-carbonyl]amino]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-3-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 123493332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).