1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

C42H46N10O8S2 — CID 157169873

IUPAC1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(S(C)=O)C4)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(S(C)=O)C4)c2)C1=O
InChIInChI=1S/2C21H23N5O4S/c2*1-24-11-9-21(29,20(24)28)8-6-14-4-3-5-15(12-14)26-17-7-10-25(31(2)30)13-16(17)18(23-26)19(22)27/h2*3-5,12,29H,7,9-11,13H2,1-2H3,(H2,22,27)/t2*21-,31?/m00/s1
InChIKeyANIMGLXJWMZJSS-JEJPGJAOSA-N
MW883.03 g/mol
LogP-0.87
Rot. Bonds6

About 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide

1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 157169873) has the molecular formula C42H46N10O8S2 and a molecular weight of 883.03 g/mol. Its IUPAC name is 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
PubChem CID157169873
Molecular FormulaC42H46N10O8S2
Molecular Weight883.03 g/mol
Exact Mass882.29
IUPAC Name1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(S(C)=O)C4)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(S(C)=O)C4)c2)C1=O
InChIInChI=1S/2C21H23N5O4S/c2*1-24-11-9-21(29,20(24)28)8-6-14-4-3-5-15(12-14)26-17-7-10-25(31(2)30)13-16(17)18(23-26)19(22)27/h2*3-5,12,29H,7,9-11,13H2,1-2H3,(H2,22,27)/t2*21-,31?/m00/s1
InChIKeyANIMGLXJWMZJSS-JEJPGJAOSA-N
XLogP-0.87
TPSA243.52 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.03
LogP ≤ 5-0.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The IUPAC name of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 157169873) is 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The canonical SMILES for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(S(C)=O)C4)c2)C1=O.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3CCN(S(C)=O)C4)c2)C1=O.
What is the InChIKey of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
The InChIKey is ANIMGLXJWMZJSS-JEJPGJAOSA-N. The full InChI is InChI=1S/2C21H23N5O4S/c2*1-24-11-9-21(29,20(24)28)8-6-14-4-3-5-15(12-14)26-17-7-10-25(31(2)30)13-16(17)18(23-26)19(22)27/h2*3-5,12,29H,7,9-11,13H2,1-2H3,(H2,22,27)/t2*21-,31?/m00/s1.
What are the key properties of 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide?
1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 883.03 g/mol, XLogP of -0.87, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-5-methylsulfinyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 157169873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).