1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

C42H42N10O6 — CID 161017360

IUPAC1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccc2C#N)C1=O.CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)C1=O
InChIInChI=1S/C22H21N5O3.C20H21N5O3/c1-26-11-10-22(30,21(26)29)9-8-14-12-16(7-6-15(14)13-23)27-18-5-3-2-4-17(18)19(25-27)20(24)28;1-24-11-9-20(28,19(24)27)8-6-13-12-14(7-10-22-13)25-16-5-3-2-4-15(16)17(23-25)18(21)26/h6-7,12,30H,2-5,10-11H2,1H3,(H2,24,28);7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26)/t22-;20-/m00/s1
InChIKeyTXWZSMGBJVTROV-RMFCRPEKSA-N
MW782.86 g/mol
LogP0.86
Rot. Bonds4

About 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide

1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 161017360) has the molecular formula C42H42N10O6 and a molecular weight of 782.86 g/mol. Its IUPAC name is 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID161017360
Molecular FormulaC42H42N10O6
Molecular Weight782.86 g/mol
Exact Mass782.33
IUPAC Name1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccc2C#N)C1=O.CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)C1=O
InChIInChI=1S/C22H21N5O3.C20H21N5O3/c1-26-11-10-22(30,21(26)29)9-8-14-12-16(7-6-15(14)13-23)27-18-5-3-2-4-17(18)19(25-27)20(24)28;1-24-11-9-20(28,19(24)27)8-6-13-12-14(7-10-22-13)25-16-5-3-2-4-15(16)17(23-25)18(21)26/h6-7,12,30H,2-5,10-11H2,1H3,(H2,24,28);7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26)/t22-;20-/m00/s1
InChIKeyTXWZSMGBJVTROV-RMFCRPEKSA-N
XLogP0.86
TPSA239.58 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.86
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Related Compounds

US9605005, Example 102
CID 117911573
US9605005, Example 113
CID 117911617
US9605005, Example 132
CID 117911748
US9605005, Example 131
CID 117912098
US9605005, Example 166
CID 117911776
US9605005, Example 133
CID 117911805
US9605005, Example 34
CID 117912106
US9605005, Example 167
CID 117912445
US9605005, Example 38
CID 117923528
(5aR)-1-[3-[2-[(3R)-1-[[3-carbamoyl-1-[4-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-2-pyridinyl]-4,5,6,7-tetrahydroindazol-5-yl]methyl]-3-hydroxy-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5,5-difluoro-5a-methyl-4a,6-dihydro-4H-cyclopropa[f]indazole-3-carboxamide
CID 163497151
1-[3-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(1-methylpyrazol-3-yl)indazole-3-carboxamide
CID 117911575
5-[1-(2-Hydroxyethyl)pyrazol-4-yl]-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]indazole-3-carboxamide
CID 117911619

Frequently Asked Questions

What is the IUPAC name of 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 161017360) is 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccc2C#N)C1=O.CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)C1=O.
What is the InChIKey of 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is TXWZSMGBJVTROV-RMFCRPEKSA-N. The full InChI is InChI=1S/C22H21N5O3.C20H21N5O3/c1-26-11-10-22(30,21(26)29)9-8-14-12-16(7-6-15(14)13-23)27-18-5-3-2-4-17(18)19(25-27)20(24)28;1-24-11-9-20(28,19(24)27)8-6-13-12-14(7-10-22-13)25-16-5-3-2-4-15(16)17(23-25)18(21)26/h6-7,12,30H,2-5,10-11H2,1H3,(H2,24,28);7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26)/t22-;20-/m00/s1.
What are the key properties of 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 782.86 g/mol, XLogP of 0.86, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyano-3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 161017360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).