tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate

C29H29N5O3 — CID 164808910

IUPACtert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C#N)n(-c4ccc(Oc5ccccc5)cc4)nc23)CC1
InChIInChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)33-17-14-20(15-18-33)24-13-16-31-27-25(19-30)34(32-26(24)27)21-9-11-23(12-10-21)36-22-7-5-4-6-8-22/h4-13,16,20H,14-15,17-18H2,1-3H3
InChIKeySWARFIRHDCGAMV-UHFFFAOYSA-N
MW495.58 g/mol
LogP6.20
Rot. Bonds4

About tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 164808910) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID164808910
Molecular FormulaC29H29N5O3
Molecular Weight495.58 g/mol
Exact Mass495.23
IUPAC Nametert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C#N)n(-c4ccc(Oc5ccccc5)cc4)nc23)CC1
InChIInChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)33-17-14-20(15-18-33)24-13-16-31-27-25(19-30)34(32-26(24)27)21-9-11-23(12-10-21)36-22-7-5-4-6-8-22/h4-13,16,20H,14-15,17-18H2,1-3H3
InChIKeySWARFIRHDCGAMV-UHFFFAOYSA-N
XLogP6.20
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537463
tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537750
2-(4-bromo-2-fluorophenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 164537670
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
tert-butyl 4-(2-phenylpyrazol-3-yl)piperidine-1-carboxylate
CID 122643880
tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
CID 90025783
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
tert-butyl 4-(3-oxo-2,9-diazatricyclo[6.3.1.04,12]dodeca-1(11),4(12),5,7,9-pentaen-7-yl)piperidine-1-carboxylate
CID 163257960
tert-butyl 3-[7-amino-4-oxo-1-(4-phenoxyphenyl)-5H-pyrrolo[2,3-d]pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 138628780
tert-butyl 4-[(4-phenoxybenzoyl)amino]piperidine-1-carboxylate
CID 55985531
tert-butyl 4-(2-phenoxyethyl)piperidine-1-carboxylate
CID 58808100

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (CID 164808910) is tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc3c(C#N)n(-c4ccc(Oc5ccccc5)cc4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is SWARFIRHDCGAMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c1-29(2,3)37-28(35)33-17-14-20(15-18-33)24-13-16-31-27-25(19-30)34(32-26(24)27)21-9-11-23(12-10-21)36-22-7-5-4-6-8-22/h4-13,16,20H,14-15,17-18H2,1-3H3.
What are the key properties of tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 495.58 g/mol, XLogP of 6.20, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164808910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).