2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

C26H23FN4O3S2 — CID 20754945

IUPAC2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C26H23FN4O3S2/c27-18-7-10-21(11-8-18)36(33,34)31-24-12-6-17-5-9-19(15-23(17)24)30-25-22(4-1-13-28-25)26(32)29-16-20-3-2-14-35-20/h1-5,7-11,13-15,24,31H,6,12,16H2,(H,28,30)(H,29,32)
InChIKeyZMUCEDFNKULEFH-UHFFFAOYSA-N
MW522.63 g/mol
LogP4.92
Rot. Bonds8

About 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide

2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (PubChem CID 20754945) has the molecular formula C26H23FN4O3S2 and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
PubChem CID20754945
Molecular FormulaC26H23FN4O3S2
Molecular Weight522.63 g/mol
Exact Mass522.12
IUPAC Name2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide
SMILESO=C(NCc1cccs1)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2
InChIInChI=1S/C26H23FN4O3S2/c27-18-7-10-21(11-8-18)36(33,34)31-24-12-6-17-5-9-19(15-23(17)24)30-25-22(4-1-13-28-25)26(32)29-16-20-3-2-14-35-20/h1-5,7-11,13-15,24,31H,6,12,16H2,(H,28,30)(H,29,32)
InChIKeyZMUCEDFNKULEFH-UHFFFAOYSA-N
XLogP4.92
TPSA100.19 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.63
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The IUPAC name of 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide (CID 20754945) is 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is O=C(NCc1cccs1)c1cccnc1Nc1ccc2c(c1)C(NS(=O)(=O)c1ccc(F)cc1)CC2.
What is the InChIKey of 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
The InChIKey is ZMUCEDFNKULEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S2/c27-18-7-10-21(11-8-18)36(33,34)31-24-12-6-17-5-9-19(15-23(17)24)30-25-22(4-1-13-28-25)26(32)29-16-20-3-2-14-35-20/h1-5,7-11,13-15,24,31H,6,12,16H2,(H,28,30)(H,29,32).
What are the key properties of 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide?
2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide has a molecular weight of 522.63 g/mol, XLogP of 4.92, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-fluorophenyl)sulfonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-N-(thiophen-2-ylmethyl)pyridine-3-carboxamide is sourced from PubChem (CID 20754945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).