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

C40H43IN10O6 — CID 161192940

IUPAC(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC#C[C@]1(O)CCN(C)C1=O.CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)C1=O.NC(=O)c1nn(-c2ccnc(I)c2)c2c1CCCC2
InChIInChI=1S/C20H21N5O3.C13H13IN4O.C7H9NO2/c1-24-11-9-20(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;14-11-7-8(5-6-16-11)18-10-4-2-1-3-9(10)12(17-18)13(15)19;1-3-7(10)4-5-8(2)6(7)9/h7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26);5-7H,1-4H2,(H2,15,19);1,10H,4-5H2,2H3/t20-;;7-/m0.0/s1
InChIKeyUTYSZNPNANCPPM-JLOGUVRSSA-N
MW886.75 g/mol
LogP1.25
Rot. Bonds4

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

(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 161192940) has the molecular formula C40H43IN10O6 and a molecular weight of 886.75 g/mol. Its IUPAC name is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID161192940
Molecular FormulaC40H43IN10O6
Molecular Weight886.75 g/mol
Exact Mass886.24
IUPAC Name(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESC#C[C@]1(O)CCN(C)C1=O.CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)C1=O.NC(=O)c1nn(-c2ccnc(I)c2)c2c1CCCC2
InChIInChI=1S/C20H21N5O3.C13H13IN4O.C7H9NO2/c1-24-11-9-20(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;14-11-7-8(5-6-16-11)18-10-4-2-1-3-9(10)12(17-18)13(15)19;1-3-7(10)4-5-8(2)6(7)9/h7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26);5-7H,1-4H2,(H2,15,19);1,10H,4-5H2,2H3/t20-;;7-/m0.0/s1
InChIKeyUTYSZNPNANCPPM-JLOGUVRSSA-N
XLogP1.25
TPSA228.68 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.75
LogP ≤ 51.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Related Compounds

US9605005, Example 132
CID 117911748
US9605005, Example 131
CID 117912098
US9605005, Example 166
CID 117911776
US9605005, Example 34
CID 117912106
US9605005, Example 38
CID 117923528
1-[3-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-6-methylpyrazolo[4,3-c]pyridine-3-carboxamide
CID 117912101
1-[3-[2-(3-Hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxamide
CID 117925300
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4-pyrazol-1-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 121480111
N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 122508502
5-[4-[2-[3-(3-Carbamoylpyrazolo[4,3-c]pyridin-1-yl)phenyl]ethynyl]-1-methyl-5-oxopyrrolidin-3-yl]-6-cyano-1-[3-[2-(1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridin-5-ium-3-carboxamide
CID 123184310
1-[2-[2-(4-Hydroxy-1-methyl-2-oxopiperidin-4-yl)ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 123378582
(3R)-3-[2-[3-[3-(2-aminoacetyl)pyrazolo[4,3-c]pyridin-1-yl]phenyl]ethynyl]-3-hydroxy-1-methylpyrrolidin-2-one
CID 129159828

Frequently Asked Questions

What is the IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 161192940) is (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is C#C[C@]1(O)CCN(C)C1=O.CN1CC[C@@](O)(C#Cc2cc(-n3nc(C(N)=O)c4c3CCCC4)ccn2)C1=O.NC(=O)c1nn(-c2ccnc(I)c2)c2c1CCCC2.
What is the InChIKey of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is UTYSZNPNANCPPM-JLOGUVRSSA-N. The full InChI is InChI=1S/C20H21N5O3.C13H13IN4O.C7H9NO2/c1-24-11-9-20(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;14-11-7-8(5-6-16-11)18-10-4-2-1-3-9(10)12(17-18)13(15)19;1-3-7(10)4-5-8(2)6(7)9/h7,10,12,28H,2-5,9,11H2,1H3,(H2,21,26);5-7H,1-4H2,(H2,15,19);1,10H,4-5H2,2H3/t20-;;7-/m0.0/s1.
What are the key properties of (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
(3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 886.75 g/mol, XLogP of 1.25, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-ethynyl-3-hydroxy-1-methylpyrrolidin-2-one;1-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydroindazole-3-carboxamide;1-(2-iodo-4-pyridinyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 161192940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).