tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate

C28H32F2N6O4 — CID 164537793

IUPACtert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCNc3c2nn(-c2ccc(Oc4ccc(F)cc4F)cc2)c3C(N)=O)CC1
InChIInChI=1S/C28H32F2N6O4/c1-28(2,3)40-27(38)35-14-12-34(13-15-35)21-10-11-32-24-23(21)33-36(25(24)26(31)37)18-5-7-19(8-6-18)39-22-9-4-17(29)16-20(22)30/h4-9,16,21,32H,10-15H2,1-3H3,(H2,31,37)
InChIKeyJHESAEHHGQRNPA-UHFFFAOYSA-N
MW554.60 g/mol
LogP4.45
Rot. Bonds5

About tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate (PubChem CID 164537793) has the molecular formula C28H32F2N6O4 and a molecular weight of 554.60 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
PubChem CID164537793
Molecular FormulaC28H32F2N6O4
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Nametert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C2CCNc3c2nn(-c2ccc(Oc4ccc(F)cc4F)cc2)c3C(N)=O)CC1
InChIInChI=1S/C28H32F2N6O4/c1-28(2,3)40-27(38)35-14-12-34(13-15-35)21-10-11-32-24-23(21)33-36(25(24)26(31)37)18-5-7-19(8-6-18)39-22-9-4-17(29)16-20(22)30/h4-9,16,21,32H,10-15H2,1-3H3,(H2,31,37)
InChIKeyJHESAEHHGQRNPA-UHFFFAOYSA-N
XLogP4.45
TPSA114.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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
ethyl 7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
CID 167152463
(7R)-7-piperazin-1-yl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537813
ethyl 7-[(3aR,6aS)-5-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
CID 175751961
(7R)-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-2-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537485
2-[4-(4-fluorophenoxy)phenyl]-7-(1-prop-2-enoylpiperidin-4-yl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537745
ethyl 7-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-2-(4-phenoxyphenyl)-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylate
CID 164537680
(7R)-2-[4-(2,3-difluorophenoxy)phenyl]-7-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxylic acid
CID 164537752
tert-butyl 4-[N'-[2-(2,4-difluorophenyl)ethyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111801615
2-[4-(4-chlorophenoxy)phenyl]-7-piperidin-4-yl-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridine-3-carboxamide
CID 164537841
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-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate (CID 164537793) is tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2CCNc3c2nn(-c2ccc(Oc4ccc(F)cc4F)cc2)c3C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
The InChIKey is JHESAEHHGQRNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F2N6O4/c1-28(2,3)40-27(38)35-14-12-34(13-15-35)21-10-11-32-24-23(21)33-36(25(24)26(31)37)18-5-7-19(8-6-18)39-22-9-4-17(29)16-20(22)30/h4-9,16,21,32H,10-15H2,1-3H3,(H2,31,37).
What are the key properties of tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate has a molecular weight of 554.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbamoyl-2-[4-(2,4-difluorophenoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[4,3-b]pyridin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 164537793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).