tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

C37H43FN6O3 — CID 176811829

About tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 176811829) has the molecular formula C37H43FN6O3 and a molecular weight of 638.79 g/mol. Its IUPAC name is tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• PubChem CID: 176811829
• Molecular Formula: C37H43FN6O3
• Molecular Weight: 638.79 g/mol
• Exact Mass: 638.34
• IUPAC Name: tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
• SMILES: CCc1nc(C)ccc1-c1cc(C(=O)N2Cc3cnn(C)c3C2)cc2c(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
• InChI: InChI=1S/C37H43FN6O3/c1-7-30-27(13-10-22(2)40-30)28-15-25(35(45)43-20-26-17-39-41(6)31(26)21-43)16-29-32(38)33(44(34(28)29)18-23-11-12-23)24-9-8-14-42(19-24)36(46)47-37(3,4)5/h9-10,13,15-17,23H,7-8,11-12,14,18-21H2,1-6H3
• InChIKey: CZEYIKSBXRWORA-UHFFFAOYSA-N
• XLogP: 7.04
• TPSA: 85.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.79
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The IUPAC name of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 176811829) is tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is CCc1nc(C)ccc1-c1cc(C(=O)N2Cc3cnn(C)c3C2)cc2c(F)c(C3=CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12.

What is the InChIKey of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

The InChIKey is CZEYIKSBXRWORA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43FN6O3/c1-7-30-27(13-10-22(2)40-30)28-15-25(35(45)43-20-26-17-39-41(6)31(26)21-43)16-29-32(38)33(44(34(28)29)18-23-11-12-23)24-9-8-14-42(19-24)36(46)47-37(3,4)5/h9-10,13,15-17,23H,7-8,11-12,14,18-21H2,1-6H3.

What are the key properties of tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate?

tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 638.79 g/mol, XLogP of 7.04, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 176811829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).