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

C31H35N7O3 — CID 169103624

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

tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-[cyclopropyl(hydroxy)methyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (PubChem CID 169103624) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-[cyclopropyl(hydroxy)methyl]pyrazolo[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-[cyclopropyl(hydroxy)methyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate
• PubChem CID: 169103624
• Molecular Formula: C31H35N7O3
• Molecular Weight: 553.67 g/mol
• Exact Mass: 553.28
• IUPAC Name: tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-[cyclopropyl(hydroxy)methyl]pyrazolo[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)C4CC4)c32)C1
• InChI: InChI=1S/C31H35N7O3/c1-31(2,3)41-30(40)36-13-12-21(16-36)38-27-22(28(39)19-6-7-19)15-33-29(32)26(27)23(35-38)10-4-18-5-11-25-24(14-18)34-17-37(25)20-8-9-20/h5,11,14-15,17,19-21,28,39H,6-9,12-13,16H2,1-3H3,(H2,32,33)/t21-,28?/m0/s1
• InChIKey: NFSIQJCBBLWUPT-QDLLFRBVSA-N
• XLogP: 4.72
• TPSA: 124.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.67
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-[cyclopropyl(hydroxy)methyl]pyrazolo[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-[cyclopropyl(hydroxy)methyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate (CID 169103624) is tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-[cyclopropyl(hydroxy)methyl]pyrazolo[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-[cyclopropyl(hydroxy)methyl]pyrazolo[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-[cyclopropyl(hydroxy)methyl]pyrazolo[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)C4CC4)c32)C1.

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

The InChIKey is NFSIQJCBBLWUPT-QDLLFRBVSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-31(2,3)41-30(40)36-13-12-21(16-36)38-27-22(28(39)19-6-7-19)15-33-29(32)26(27)23(35-38)10-4-18-5-11-25-24(14-18)34-17-37(25)20-8-9-20/h5,11,14-15,17,19-21,28,39H,6-9,12-13,16H2,1-3H3,(H2,32,33)/t21-,28?/m0/s1.

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

tert-butyl (3S)-3-[4-amino-3-[2-(1-cyclopropylbenzimidazol-5-yl)ethynyl]-7-[cyclopropyl(hydroxy)methyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 553.67 g/mol, XLogP of 4.72, 4 rotatable bonds, 2 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-[cyclopropyl(hydroxy)methyl]pyrazolo[4,5-c]pyridin-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 169103624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).