2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide

C23H25FN4O3S — CID 155655055

IUPAC2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
SMILES[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)C2CN(C(C)C)C2)CCC3)ccn1
InChIInChI=1S/C23H25FN4O3S/c1-14(2)28-12-16(13-28)32(30,31)27-23(29)11-20-17-5-4-6-18(17)21(24)10-19(20)15-7-8-26-22(9-15)25-3/h7-10,14,16H,4-6,11-13H2,1-2H3,(H,27,29)
InChIKeyCLLBTPNYKULYDD-UHFFFAOYSA-N
MW456.54 g/mol
LogP3.01
Rot. Bonds6

About 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide

2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide (PubChem CID 155655055) has the molecular formula C23H25FN4O3S and a molecular weight of 456.54 g/mol. Its IUPAC name is 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide.

Molecular Properties

Compound Name2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
PubChem CID155655055
Molecular FormulaC23H25FN4O3S
Molecular Weight456.54 g/mol
Exact Mass456.16
IUPAC Name2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide
SMILES[C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)C2CN(C(C)C)C2)CCC3)ccn1
InChIInChI=1S/C23H25FN4O3S/c1-14(2)28-12-16(13-28)32(30,31)27-23(29)11-20-17-5-4-6-18(17)21(24)10-19(20)15-7-8-26-22(9-15)25-3/h7-10,14,16H,4-6,11-13H2,1-2H3,(H,27,29)
InChIKeyCLLBTPNYKULYDD-UHFFFAOYSA-N
XLogP3.01
TPSA83.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.54
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
The IUPAC name of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide (CID 155655055) is 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide.
What is the SMILES notation for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
The canonical SMILES for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide is [C-]#[N+]c1cc(-c2cc(F)c3c(c2CC(=O)NS(=O)(=O)C2CN(C(C)C)C2)CCC3)ccn1.
What is the InChIKey of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
The InChIKey is CLLBTPNYKULYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O3S/c1-14(2)28-12-16(13-28)32(30,31)27-23(29)11-20-17-5-4-6-18(17)21(24)10-19(20)15-7-8-26-22(9-15)25-3/h7-10,14,16H,4-6,11-13H2,1-2H3,(H,27,29).
What are the key properties of 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide?
2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide has a molecular weight of 456.54 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-fluoro-5-(2-isocyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]-N-(1-propan-2-ylazetidin-3-yl)sulfonylacetamide is sourced from PubChem (CID 155655055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).