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

C29H34FN5O2 — CID 126741563

IUPACmethyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3C(CCN3C3CCC3)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H34FN5O2/c1-37-29(36)23-16-25(33-14-13-24-19(17-33)12-15-34(24)21-6-3-7-21)26-27(18-4-2-5-18)32-35(28(26)31-23)22-10-8-20(30)9-11-22/h8-11,16,18-19,21,24H,2-7,12-15,17H2,1H3
InChIKeyPGWSCNZYNOOCHU-UHFFFAOYSA-N
MW503.62 g/mol
LogP5.07
Rot. Bonds5

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

methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126741563) has the molecular formula C29H34FN5O2 and a molecular weight of 503.62 g/mol. Its IUPAC name is methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126741563
Molecular FormulaC29H34FN5O2
Molecular Weight503.62 g/mol
Exact Mass503.27
IUPAC Namemethyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3C(CCN3C3CCC3)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C29H34FN5O2/c1-37-29(36)23-16-25(33-14-13-24-19(17-33)12-15-34(24)21-6-3-7-21)26-27(18-4-2-5-18)32-35(28(26)31-23)22-10-8-20(30)9-11-22/h8-11,16,18-19,21,24H,2-7,12-15,17H2,1H3
InChIKeyPGWSCNZYNOOCHU-UHFFFAOYSA-N
XLogP5.07
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.62
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126741563) is methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3C(CCN3C3CCC3)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is PGWSCNZYNOOCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN5O2/c1-37-29(36)23-16-25(33-14-13-24-19(17-33)12-15-34(24)21-6-3-7-21)26-27(18-4-2-5-18)32-35(28(26)31-23)22-10-8-20(30)9-11-22/h8-11,16,18-19,21,24H,2-7,12-15,17H2,1H3.
What are the key properties of methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 503.62 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-4-(1-cyclobutyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl)-1-(4-fluorophenyl)pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126741563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).