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

C29H28FN5O3 — CID 164537463

IUPACtert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C#N)n(-c4ccc(Oc5ccccc5)cc4F)nc23)CC1
InChIInChI=1S/C29H28FN5O3/c1-29(2,3)38-28(36)34-15-12-19(13-16-34)22-11-14-32-27-25(18-31)35(33-26(22)27)24-10-9-21(17-23(24)30)37-20-7-5-4-6-8-20/h4-11,14,17,19H,12-13,15-16H2,1-3H3
InChIKeyNFFTYCULRDHPDV-UHFFFAOYSA-N
MW513.57 g/mol
LogP6.34
Rot. Bonds4

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

tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 164537463) has the molecular formula C29H28FN5O3 and a molecular weight of 513.57 g/mol. Its IUPAC name is tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID164537463
Molecular FormulaC29H28FN5O3
Molecular Weight513.57 g/mol
Exact Mass513.22
IUPAC Nametert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C#N)n(-c4ccc(Oc5ccccc5)cc4F)nc23)CC1
InChIInChI=1S/C29H28FN5O3/c1-29(2,3)38-28(36)34-15-12-19(13-16-34)22-11-14-32-27-25(18-31)35(33-26(22)27)24-10-9-21(17-23(24)30)37-20-7-5-4-6-8-20/h4-11,14,17,19H,12-13,15-16H2,1-3H3
InChIKeyNFFTYCULRDHPDV-UHFFFAOYSA-N
XLogP6.34
TPSA93.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164808910
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-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164537750
tert-butyl 4-(4-cyano-3-pyridinyl)piperidine-1-carboxylate
CID 175285098
2-(4-bromo-2-methoxyphenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylic acid;ethyl 2-(4-bromo-2-methoxyphenyl)-7-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazolo[4,3-b]pyridine-3-carboxylate
CID 175751970
tert-butyl 4-[1-methyl-6-oxo-3-(2-phenoxyphenyl)pyridazin-4-yl]piperidine-1-carboxylate
CID 90025783
tert-butyl 4-(2-fluoro-5-methyl-3-pyridinyl)piperidine-1-carboxylate
CID 59505000
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-pyridin-2-ylpiperidine-1-carboxylate
CID 11108143
2-fluoro-5-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 171905716
tert-butyl 4-[2-[(2,6-difluoro-4-methylphenoxy)methyl]phenyl]piperidine-1-carboxylate
CID 157496169
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyridine-2-carboxylic acid
CID 74788423

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (CID 164537463) is tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-cyano-2-(2-fluoro-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)cc4F)nc23)CC1.
What is the InChIKey of tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is NFFTYCULRDHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O3/c1-29(2,3)38-28(36)34-15-12-19(13-16-34)22-11-14-32-27-25(18-31)35(33-26(22)27)24-10-9-21(17-23(24)30)37-20-7-5-4-6-8-20/h4-11,14,17,19H,12-13,15-16H2,1-3H3.
What are the key properties of tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-cyano-2-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 513.57 g/mol, XLogP of 6.34, 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-(2-fluoro-4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164537463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).