N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C20H21N5O3 — CID 122508502

IUPACN-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc(NC(=O)c3n[nH]c4c3CCCC4)ccn2)C1=O
InChIInChI=1S/C20H21N5O3/c1-25-11-9-20(28,19(25)27)8-6-13-12-14(7-10-21-13)22-18(26)17-15-4-2-3-5-16(15)23-24-17/h7,10,12,28H,2-5,9,11H2,1H3,(H,23,24)(H,21,22,26)/t20-/m0/s1
InChIKeyQHNYMDBWRKFVOP-FQEVSTJZSA-N
MW379.42 g/mol
LogP0.88
Rot. Bonds2

About N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 122508502) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID122508502
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC NameN-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCN1CC[C@@](O)(C#Cc2cc(NC(=O)c3n[nH]c4c3CCCC4)ccn2)C1=O
InChIInChI=1S/C20H21N5O3/c1-25-11-9-20(28,19(25)27)8-6-13-12-14(7-10-21-13)22-18(26)17-15-4-2-3-5-16(15)23-24-17/h7,10,12,28H,2-5,9,11H2,1H3,(H,23,24)(H,21,22,26)/t20-/m0/s1
InChIKeyQHNYMDBWRKFVOP-FQEVSTJZSA-N
XLogP0.88
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of 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) is N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CN1CC[C@@](O)(C#Cc2cc(NC(=O)c3n[nH]c4c3CCCC4)ccn2)C1=O.
What is the InChIKey of N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is QHNYMDBWRKFVOP-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-25-11-9-20(28,19(25)27)8-6-13-12-14(7-10-21-13)22-18(26)17-15-4-2-3-5-16(15)23-24-17/h7,10,12,28H,2-5,9,11H2,1H3,(H,23,24)(H,21,22,26)/t20-/m0/s1.
What are the key properties of N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 0.88, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]-4-pyridinyl]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 122508502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).