tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

C28H29N7O3 — CID 169103594

About tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169103594) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 169103594
• Molecular Formula: C28H29N7O3
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.23
• IUPAC Name: tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(C=O)c32)C1
• InChI: InChI=1S/C28H29N7O3/c1-28(2,3)38-27(37)33-11-10-20(14-33)35-25-18(15-36)13-30-26(29)24(25)21(32-35)8-4-17-5-9-23-22(12-17)31-16-34(23)19-6-7-19/h5,9,12-13,15-16,19-20H,6-7,10-11,14H2,1-3H3,(H2,29,30)/t20-/m0/s1
• InChIKey: SVVJGURACCUNFF-FQEVSTJZSA-N
• XLogP: 4.09
• TPSA: 121.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169103594) is tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](n2nc(C#Cc3ccc4c(c3)ncn4C3CC3)c3c(N)ncc(C=O)c32)C1.

What is the InChIKey of tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

The InChIKey is SVVJGURACCUNFF-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-28(2,3)38-27(37)33-11-10-20(14-33)35-25-18(15-36)13-30-26(29)24(25)21(32-35)8-4-17-5-9-23-22(12-17)31-16-34(23)19-6-7-19/h5,9,12-13,15-16,19-20H,6-7,10-11,14H2,1-3H3,(H2,29,30)/t20-/m0/s1.

What are the key properties of tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate?

tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 511.59 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-formylpyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169103594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).