N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C44H41N11O6 — CID 126725002

IUPACN-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc(NC(=O)c3nn(-c4cccc(C#C[C@]5(O)CCN(C)C5=O)c4)c4c3CN(c3ccncn3)CC4)cc(-n3nc(C(N)=O)c4c3CCC4)c2)C1=O
InChIInChI=1S/C44H41N11O6/c1-51-19-15-43(60,41(51)58)13-9-27-5-3-6-30(22-27)54-35-12-18-53(36-11-17-46-26-47-36)25-33(35)38(50-54)40(57)48-29-21-28(10-14-44(61)16-20-52(2)42(44)59)23-31(24-29)55-34-8-4-7-32(34)37(49-55)39(45)56/h3,5-6,11,17,21-24,26,60-61H,4,7-8,12,15-16,18-20,25H2,1-2H3,(H2,45,56)(H,48,57)/t43-,44-/m0/s1
InChIKeyXBBTYMJKRSJHBO-CXNSMIOJSA-N
MW819.88 g/mol
LogP1.14
Rot. Bonds6

About N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 126725002) has the molecular formula C44H41N11O6 and a molecular weight of 819.88 g/mol. Its IUPAC name is N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID126725002
Molecular FormulaC44H41N11O6
Molecular Weight819.88 g/mol
Exact Mass819.32
IUPAC NameN-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc(NC(=O)c3nn(-c4cccc(C#C[C@]5(O)CCN(C)C5=O)c4)c4c3CN(c3ccncn3)CC4)cc(-n3nc(C(N)=O)c4c3CCC4)c2)C1=O
InChIInChI=1S/C44H41N11O6/c1-51-19-15-43(60,41(51)58)13-9-27-5-3-6-30(22-27)54-35-12-18-53(36-11-17-46-26-47-36)25-33(35)38(50-54)40(57)48-29-21-28(10-14-44(61)16-20-52(2)42(44)59)23-31(24-29)55-34-8-4-7-32(34)37(49-55)39(45)56/h3,5-6,11,17,21-24,26,60-61H,4,7-8,12,15-16,18-20,25H2,1-2H3,(H2,45,56)(H,48,57)/t43-,44-/m0/s1
InChIKeyXBBTYMJKRSJHBO-CXNSMIOJSA-N
XLogP1.14
TPSA217.93 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.88
LogP ≤ 51.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 126725002) is N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is CN1CC[C@@](O)(C#Cc2cc(NC(=O)c3nn(-c4cccc(C#C[C@]5(O)CCN(C)C5=O)c4)c4c3CN(c3ccncn3)CC4)cc(-n3nc(C(N)=O)c4c3CCC4)c2)C1=O.
What is the InChIKey of N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is XBBTYMJKRSJHBO-CXNSMIOJSA-N. The full InChI is InChI=1S/C44H41N11O6/c1-51-19-15-43(60,41(51)58)13-9-27-5-3-6-30(22-27)54-35-12-18-53(36-11-17-46-26-47-36)25-33(35)38(50-54)40(57)48-29-21-28(10-14-44(61)16-20-52(2)42(44)59)23-31(24-29)55-34-8-4-7-32(34)37(49-55)39(45)56/h3,5-6,11,17,21-24,26,60-61H,4,7-8,12,15-16,18-20,25H2,1-2H3,(H2,45,56)(H,48,57)/t43-,44-/m0/s1.
What are the key properties of N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 819.88 g/mol, XLogP of 1.14, 6 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-carbamoyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-1-yl)-5-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-pyrimidin-4-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 126725002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).