methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate

C25H28FN5O2 — CID 126741615

IUPACmethyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3NCCC3C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C25H28FN5O2/c1-33-25(32)20-13-21(30-12-10-19-16(14-30)9-11-27-19)22-23(15-3-2-4-15)29-31(24(22)28-20)18-7-5-17(26)6-8-18/h5-8,13,15-16,19,27H,2-4,9-12,14H2,1H3
InChIKeyTZDBYNULORBFEP-UHFFFAOYSA-N
MW449.53 g/mol
LogP3.80
Rot. Bonds4

About methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate

methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741615) has the molecular formula C25H28FN5O2 and a molecular weight of 449.53 g/mol. Its IUPAC name is methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741615
Molecular FormulaC25H28FN5O2
Molecular Weight449.53 g/mol
Exact Mass449.22
IUPAC Namemethyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3NCCC3C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C25H28FN5O2/c1-33-25(32)20-13-21(30-12-10-19-16(14-30)9-11-27-19)22-23(15-3-2-4-15)29-31(24(22)28-20)18-7-5-17(26)6-8-18/h5-8,13,15-16,19,27H,2-4,9-12,14H2,1H3
InChIKeyTZDBYNULORBFEP-UHFFFAOYSA-N
XLogP3.80
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate with MolForge

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Related Compounds

2-(4-((2-Ethyl-5,7-dimethylpyrazolo(1,5-a)pyrimidin-3-yl)methyl)phenyl)-5-(piperidin-4-yl)-1,3,4-oxadiazole
CID 68379135
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
US11427590, Entry 8
CID 135217273
US10640495, Example I-369
CID 135226373
1-Cyclohexyl-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741501
3-Cyclobutyl-4-[4-[2-methoxyethyl(methyl)amino]phenyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741509
3-(1-Methylcyclobutyl)-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126741913
1-Cyclopropyl-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742013
3-Cyclobutyl-4-(4-morpholin-4-ylphenyl)-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742219
1-(3-Fluorophenyl)-3-methyl-4-(4-morpholin-4-ylphenyl)pyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742312
3-Methyl-4-(4-morpholinophenyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-6-carboxylic acid
CID 126742476
3-Cyclobutyl-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1-phenylpyrazolo[5,4-b]pyridine-6-carboxylic acid
CID 126742549

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741615) is methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3NCCC3C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is TZDBYNULORBFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O2/c1-33-25(32)20-13-21(30-12-10-19-16(14-30)9-11-27-19)22-23(15-3-2-4-15)29-31(24(22)28-20)18-7-5-17(26)6-8-18/h5-8,13,15-16,19,27H,2-4,9-12,14H2,1H3.
What are the key properties of methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 449.53 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,2,3,3a,4,6,7,7a-octahydropyrrolo[3,2-c]pyridin-5-yl)-3-cyclobutyl-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).