4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide

C48H49N11O6 — CID 144792932

About 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide

4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 144792932) has the molecular formula C48H49N11O6 and a molecular weight of 875.99 g/mol. Its IUPAC name is 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 144792932
• Molecular Formula: C48H49N11O6
• Molecular Weight: 875.99 g/mol
• Exact Mass: 875.39
• IUPAC Name: 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: CN(C=O)CC[C@@](C)(O)C#Cc1cccc(-n2nc(C(N)=O)c3c(NCCN4CC[C@@](O)(C#Cc5cccc(-n6nc(C(N)=O)c7cc(CN8CCCC8)ccc76)c5)C4=O)nccc32)c1
• InChI: InChI=1S/C48H49N11O6/c1-47(64,18-24-55(2)31-60)16-13-32-7-5-10-36(27-32)59-39-15-20-51-45(40(39)42(54-59)44(50)62)52-21-26-57-25-19-48(65,46(57)63)17-14-33-8-6-9-35(28-33)58-38-12-11-34(30-56-22-3-4-23-56)29-37(38)41(53-58)43(49)61/h5-12,15,20,27-29,31,64-65H,3-4,18-19,21-26,30H2,1-2H3,(H2,49,61)(H2,50,62)(H,51,52)/t47-,48-/m0/s1
• InChIKey: NTCNIADUSJXEQV-CRKOEVGVSA-N
• XLogP: 2.56
• TPSA: 231.06 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.99
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide (CID 144792932) is 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide is CN(C=O)CC[C@@](C)(O)C#Cc1cccc(-n2nc(C(N)=O)c3c(NCCN4CC[C@@](O)(C#Cc5cccc(-n6nc(C(N)=O)c7cc(CN8CCCC8)ccc76)c5)C4=O)nccc32)c1.

What is the InChIKey of 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is NTCNIADUSJXEQV-CRKOEVGVSA-N. The full InChI is InChI=1S/C48H49N11O6/c1-47(64,18-24-55(2)31-60)16-13-32-7-5-10-36(27-32)59-39-15-20-51-45(40(39)42(54-59)44(50)62)52-21-26-57-25-19-48(65,46(57)63)17-14-33-8-6-9-35(28-33)58-38-12-11-34(30-56-22-3-4-23-56)29-37(38)41(53-58)43(49)61/h5-12,15,20,27-29,31,64-65H,3-4,18-19,21-26,30H2,1-2H3,(H2,49,61)(H2,50,62)(H,51,52)/t47-,48-/m0/s1.

What are the key properties of 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide?

4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 875.99 g/mol, XLogP of 2.56, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(3R)-3-[2-[3-[3-carbamoyl-5-(pyrrolidin-1-ylmethyl)indazol-1-yl]phenyl]ethynyl]-3-hydroxy-2-oxopyrrolidin-1-yl]ethylamino]-1-[3-[(3R)-5-[formyl(methyl)amino]-3-hydroxy-3-methylpent-1-ynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 144792932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).