N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide

C23H21N5O3S — CID 155761082

IUPACN-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2CC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1
InChIInChI=1S/C23H21N5O3S/c1-24-21-13-16(9-11-25-21)19-8-5-15-3-2-4-18(15)20(19)14-22(29)27-32(30,31)23-10-12-28(26-23)17-6-7-17/h5,8-13,17H,2-4,6-7,14H2,(H,27,29)
InChIKeyMXKYGPZZZMQXPU-UHFFFAOYSA-N
MW447.52 g/mol
LogP3.37
Rot. Bonds6

About N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide

N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide (PubChem CID 155761082) has the molecular formula C23H21N5O3S and a molecular weight of 447.52 g/mol. Its IUPAC name is N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide.

Molecular Properties

Compound NameN-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
PubChem CID155761082
Molecular FormulaC23H21N5O3S
Molecular Weight447.52 g/mol
Exact Mass447.14
IUPAC NameN-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
SMILES[C-]#[N+]c1cc(-c2ccc3c(c2CC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1
InChIInChI=1S/C23H21N5O3S/c1-24-21-13-16(9-11-25-21)19-8-5-15-3-2-4-18(15)20(19)14-22(29)27-32(30,31)23-10-12-28(26-23)17-6-7-17/h5,8-13,17H,2-4,6-7,14H2,(H,27,29)
InChIKeyMXKYGPZZZMQXPU-UHFFFAOYSA-N
XLogP3.37
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[5-(3-methoxyoxetan-3-yl)-1-methylpyrazol-3-yl]sulfonylacetamide
CID 155761072
N-[1-cyclopropyl-5-[1-(dimethylamino)ethyl]pyrazol-3-yl]sulfonyl-2-[5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
CID 158485024
N-[5-[1-(dimethylamino)ethyl]-1-methylpyrazol-3-yl]sulfonyl-2-[5-(2-methyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
CID 158980274
N-[1-cyclopropyl-5-(3-methoxyoxetan-3-yl)pyrazol-3-yl]sulfonyl-2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
CID 153119315
2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-[methyl-(1-methylpyrrolidin-3-yl)sulfamoyl]acetamide
CID 155656914
N-[[[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]amino]-hydroxymethyl]-1-(oxolan-3-yl)pyrazole-3-sulfonamide
CID 142588016
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(3-hydroxycyclobutyl)pyrazol-3-yl]sulfonylurea
CID 142588049
N-[3-(diethylamino)propylsulfonyl]-2-(7-fluoro-5-pyridin-4-yl-2,3-dihydro-1H-inden-4-yl)acetamide;2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide;2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide;2-[4-fluoro-2-(2-methyl-4-pyridinyl)-6-propan-2-ylphenyl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide;2-(4-fluoro-2-propan-2-yl-6-pyridin-3-ylphenyl)-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide;2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
CID 158836773
[1-[3-[[5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]carbamoylsulfamoyl]pyrazol-1-yl]-2-methylpropan-2-yl]boronic acid
CID 174146231
N-(2-amino-2-sulfanylideneethyl)-2-[5-(2-methoxy-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide
CID 158332853
1-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)-3-[1-(oxolan-3-yl)pyrazol-3-yl]sulfonylurea
CID 142588060
2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 175839307

Frequently Asked Questions

What is the IUPAC name of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide?
The IUPAC name of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide (CID 155761082) is N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide.
What is the SMILES notation for N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide?
The canonical SMILES for N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide is [C-]#[N+]c1cc(-c2ccc3c(c2CC(=O)NS(=O)(=O)c2ccn(C4CC4)n2)CCC3)ccn1.
What is the InChIKey of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide?
The InChIKey is MXKYGPZZZMQXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O3S/c1-24-21-13-16(9-11-25-21)19-8-5-15-3-2-4-18(15)20(19)14-22(29)27-32(30,31)23-10-12-28(26-23)17-6-7-17/h5,8-13,17H,2-4,6-7,14H2,(H,27,29).
What are the key properties of N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide?
N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide has a molecular weight of 447.52 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyclopropylpyrazol-3-yl)sulfonyl-2-[5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetamide is sourced from PubChem (CID 155761082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).