6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide

C23H21N5O2 — CID 130269850

IUPAC6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide
SMILESCCNc1ccc(-c2ccc(C#N)c(C#C[C@]34CC3CN(C)C4=O)c2)nc1C(N)=O
InChIInChI=1S/C23H21N5O2/c1-3-26-19-7-6-18(27-20(19)21(25)29)15-4-5-16(12-24)14(10-15)8-9-23-11-17(23)13-28(2)22(23)30/h4-7,10,17,26H,3,11,13H2,1-2H3,(H2,25,29)/t17?,23-/m0/s1
InChIKeyBQHANBCXZCHXQZ-VXLWULRPSA-N
MW399.45 g/mol
LogP1.98
Rot. Bonds4

About 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide

6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide (PubChem CID 130269850) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide.

Molecular Properties

Compound Name6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide
PubChem CID130269850
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC Name6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide
SMILESCCNc1ccc(-c2ccc(C#N)c(C#C[C@]34CC3CN(C)C4=O)c2)nc1C(N)=O
InChIInChI=1S/C23H21N5O2/c1-3-26-19-7-6-18(27-20(19)21(25)29)15-4-5-16(12-24)14(10-15)8-9-23-11-17(23)13-28(2)22(23)30/h4-7,10,17,26H,3,11,13H2,1-2H3,(H2,25,29)/t17?,23-/m0/s1
InChIKeyBQHANBCXZCHXQZ-VXLWULRPSA-N
XLogP1.98
TPSA112.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide with MolForge

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Related Compounds

6-(4-bromophenyl)-2-(ethylamino)pyridine-3-carbonitrile
CID 62198237
6-(4-chlorophenyl)-2-(ethylamino)pyridine-3-carbonitrile
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2-(ethylamino)-6-(4-ethylphenyl)pyridine-3-carbonitrile
CID 55045466
2-(ethylamino)-6-(3-methylphenyl)pyridine-3-carbonitrile
CID 62196307
3-(difluoromethyl)-6-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyridine-2-carboxamide
CID 123922620
ethyl 3-cyano-6-cyclopropylpyridine-2-carboxylate
CID 50853263
3-amino-5-[3-[4-methyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039819
[1-[2-cyano-4-(2-formylpyrimidin-4-yl)phenoxy]-2,4-dimethylpentan-2-yl] carbamate
CID 150767648
8-amino-2-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-1,7-naphthyridine-5-carbonitrile
CID 155340741
5-(ethylamino)-2-propan-2-ylpyrimidine-4-carboxamide
CID 62167379
5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
CID 56646021
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-6-(4-methoxyphenyl)pyridine-3-carbonitrile
CID 5258067

Frequently Asked Questions

What is the IUPAC name of 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide?
The IUPAC name of 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide (CID 130269850) is 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide.
What is the SMILES notation for 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide?
The canonical SMILES for 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide is CCNc1ccc(-c2ccc(C#N)c(C#C[C@]34CC3CN(C)C4=O)c2)nc1C(N)=O.
What is the InChIKey of 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide?
The InChIKey is BQHANBCXZCHXQZ-VXLWULRPSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-3-26-19-7-6-18(27-20(19)21(25)29)15-4-5-16(12-24)14(10-15)8-9-23-11-17(23)13-28(2)22(23)30/h4-7,10,17,26H,3,11,13H2,1-2H3,(H2,25,29)/t17?,23-/m0/s1.
What are the key properties of 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide?
6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-cyano-3-[2-[(1S)-3-methyl-2-oxo-3-azabicyclo[3.1.0]hexan-1-yl]ethynyl]phenyl]-3-(ethylamino)pyridine-2-carboxamide is sourced from PubChem (CID 130269850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).