tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate

C30H30F3N5O4 — CID 164537750

IUPACtert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(N)=O)n(-c4ccc(Oc5cccc(C(F)(F)F)c5)cc4)nc23)CC1
InChIInChI=1S/C30H30F3N5O4/c1-29(2,3)42-28(40)37-15-12-18(13-16-37)23-11-14-35-25-24(23)36-38(26(25)27(34)39)20-7-9-21(10-8-20)41-22-6-4-5-19(17-22)30(31,32)33/h4-11,14,17-18H,12-13,15-16H2,1-3H3,(H2,34,39)
InChIKeyUZKIKNFKJIRGNK-UHFFFAOYSA-N
MW581.60 g/mol
LogP6.45
Rot. Bonds5

About tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate

tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (PubChem CID 164537750) has the molecular formula C30H30F3N5O4 and a molecular weight of 581.60 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
PubChem CID164537750
Molecular FormulaC30H30F3N5O4
Molecular Weight581.60 g/mol
Exact Mass581.22
IUPAC Nametert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(N)=O)n(-c4ccc(Oc5cccc(C(F)(F)F)c5)cc4)nc23)CC1
InChIInChI=1S/C30H30F3N5O4/c1-29(2,3)42-28(40)37-15-12-18(13-16-37)23-11-14-35-25-24(23)36-38(26(25)27(34)39)20-7-9-21(10-8-20)41-22-6-4-5-19(17-22)30(31,32)33/h4-11,14,17-18H,12-13,15-16H2,1-3H3,(H2,34,39)
InChIKeyUZKIKNFKJIRGNK-UHFFFAOYSA-N
XLogP6.45
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.60
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 4-[3-cyano-2-(4-phenoxyphenyl)pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate
CID 164808910
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-[4-amino-5-carbamoyl-1-[4-[[4-(trifluoromethyl)-2-pyridinyl]carbamoyl]phenyl]pyrrol-3-yl]piperidine-1-carboxylate
CID 171780657
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
(7R)-7-piperazin-1-yl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537813
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
tert-butyl 4-[3-carbamoyl-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]-1,4-diazepane-1-carboxylate
CID 164537630
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-(8-aminoquinolin-5-yl)piperidine-1-carboxylate
CID 178017330
tert-butyl 4-[3-carbamoyl-2-[4-(4-methylphenoxy)phenyl]-5H-imidazo[1,2-b]pyrazol-7-yl]piperidine-1-carboxylate
CID 166949274
tert-butyl 4-[1-[4-[4-methyl-5-[[3-(trifluoromethyl)phenoxy]methyl]-1,2,4-triazol-3-yl]phenyl]triazol-4-yl]piperidine-1-carboxylate
CID 142544472
tert-butyl 4-(4-carbamoyl-2-pyridinyl)piperidine-1-carboxylate
CID 175285120

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate (CID 164537750) is tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccnc3c(C(N)=O)n(-c4ccc(Oc5cccc(C(F)(F)F)c5)cc4)nc23)CC1.
What is the InChIKey of tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
The InChIKey is UZKIKNFKJIRGNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N5O4/c1-29(2,3)42-28(40)37-15-12-18(13-16-37)23-11-14-35-25-24(23)36-38(26(25)27(34)39)20-7-9-21(10-8-20)41-22-6-4-5-19(17-22)30(31,32)33/h4-11,14,17-18H,12-13,15-16H2,1-3H3,(H2,34,39).
What are the key properties of tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate has a molecular weight of 581.60 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbamoyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazolo[4,3-b]pyridin-7-yl]piperidine-1-carboxylate is sourced from PubChem (CID 164537750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).