N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide

C26H30F2N4O2S — CID 56655557

IUPACN-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCc2cc3c(cc2F)CC(CN2CCC2)C3Cc2cccc(F)c2)cn1
InChIInChI=1S/C26H30F2N4O2S/c1-31-17-23(15-29-31)35(33,34)30-7-6-19-13-25-20(14-26(19)28)12-21(16-32-8-3-9-32)24(25)11-18-4-2-5-22(27)10-18/h2,4-5,10,13-15,17,21,24,30H,3,6-9,11-12,16H2,1H3
InChIKeySMZFOSLOEKNHKM-UHFFFAOYSA-N
MW500.62 g/mol
LogP3.42
Rot. Bonds9

About N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56655557) has the molecular formula C26H30F2N4O2S and a molecular weight of 500.62 g/mol. Its IUPAC name is N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56655557
Molecular FormulaC26H30F2N4O2S
Molecular Weight500.62 g/mol
Exact Mass500.21
IUPAC NameN-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCc2cc3c(cc2F)CC(CN2CCC2)C3Cc2cccc(F)c2)cn1
InChIInChI=1S/C26H30F2N4O2S/c1-31-17-23(15-29-31)35(33,34)30-7-6-19-13-25-20(14-26(19)28)12-21(16-32-8-3-9-32)24(25)11-18-4-2-5-22(27)10-18/h2,4-5,10,13-15,17,21,24,30H,3,6-9,11-12,16H2,1H3
InChIKeySMZFOSLOEKNHKM-UHFFFAOYSA-N
XLogP3.42
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.62
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56655557) is N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCc2cc3c(cc2F)CC(CN2CCC2)C3Cc2cccc(F)c2)cn1.
What is the InChIKey of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is SMZFOSLOEKNHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N4O2S/c1-31-17-23(15-29-31)35(33,34)30-7-6-19-13-25-20(14-26(19)28)12-21(16-32-8-3-9-32)24(25)11-18-4-2-5-22(27)10-18/h2,4-5,10,13-15,17,21,24,30H,3,6-9,11-12,16H2,1H3.
What are the key properties of N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 500.62 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(azetidin-1-ylmethyl)-6-fluoro-3-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-inden-5-yl]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56655557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).