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

C30H36FN5O4 — CID 126742845

IUPACmethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C30H36FN5O4/c1-30(2,3)40-29(38)35-15-12-19-17-34(14-13-23(19)35)24-16-22(28(37)39-4)32-27-25(24)26(18-6-5-7-18)33-36(27)21-10-8-20(31)9-11-21/h8-11,16,18-19,23H,5-7,12-15,17H2,1-4H3
InChIKeyVOQJCNHTGNORQQ-UHFFFAOYSA-N
MW549.65 g/mol
LogP5.45
Rot. Bonds4

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

methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (PubChem CID 126742845) has the molecular formula C30H36FN5O4 and a molecular weight of 549.65 g/mol. Its IUPAC name is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
PubChem CID126742845
Molecular FormulaC30H36FN5O4
Molecular Weight549.65 g/mol
Exact Mass549.28
IUPAC Namemethyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate
SMILESCOC(=O)c1cc(N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1
InChIInChI=1S/C30H36FN5O4/c1-30(2,3)40-29(38)35-15-12-19-17-34(14-13-23(19)35)24-16-22(28(37)39-4)32-27-25(24)26(18-6-5-7-18)33-36(27)21-10-8-20(31)9-11-21/h8-11,16,18-19,23H,5-7,12-15,17H2,1-4H3
InChIKeyVOQJCNHTGNORQQ-UHFFFAOYSA-N
XLogP5.45
TPSA89.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.65
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]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-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The IUPAC name of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate (CID 126742845) is methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate.
What is the SMILES notation for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The canonical SMILES for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is COC(=O)c1cc(N2CCC3C(CCN3C(=O)OC(C)(C)C)C2)c2c(C3CCC3)nn(-c3ccc(F)cc3)c2n1.
What is the InChIKey of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
The InChIKey is VOQJCNHTGNORQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN5O4/c1-30(2,3)40-29(38)35-15-12-19-17-34(14-13-23(19)35)24-16-22(28(37)39-4)32-27-25(24)26(18-6-5-7-18)33-36(27)21-10-8-20(31)9-11-21/h8-11,16,18-19,23H,5-7,12-15,17H2,1-4H3.
What are the key properties of methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate?
methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate has a molecular weight of 549.65 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclobutyl-1-(4-fluorophenyl)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-5-yl]pyrazolo[5,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126742845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).