2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide

C26H33FN4O3S — CID 66798197

IUPAC2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
SMILESCCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cn1)n2C1CCCCC1
InChIInChI=1S/C26H33FN4O3S/c1-5-16-13-22-19(14-20(16)27)23(25(28)32)24(31(22)18-9-7-6-8-10-18)21-12-11-17(15-29-21)30-35(33,34)26(2,3)4/h11-15,18,30H,5-10H2,1-4H3,(H2,28,32)
InChIKeyVFMWYNXWGODZTF-UHFFFAOYSA-N
MW500.64 g/mol
LogP5.55
Rot. Bonds6

About 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide

2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide (PubChem CID 66798197) has the molecular formula C26H33FN4O3S and a molecular weight of 500.64 g/mol. Its IUPAC name is 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
PubChem CID66798197
Molecular FormulaC26H33FN4O3S
Molecular Weight500.64 g/mol
Exact Mass500.23
IUPAC Name2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide
SMILESCCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cn1)n2C1CCCCC1
InChIInChI=1S/C26H33FN4O3S/c1-5-16-13-22-19(14-20(16)27)23(25(28)32)24(31(22)18-9-7-6-8-10-18)21-12-11-17(15-29-21)30-35(33,34)26(2,3)4/h11-15,18,30H,5-10H2,1-4H3,(H2,28,32)
InChIKeyVFMWYNXWGODZTF-UHFFFAOYSA-N
XLogP5.55
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide?
The IUPAC name of 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide (CID 66798197) is 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide?
The canonical SMILES for 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide is CCc1cc2c(cc1F)c(C(N)=O)c(-c1ccc(NS(=O)(=O)C(C)(C)C)cn1)n2C1CCCCC1.
What is the InChIKey of 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide?
The InChIKey is VFMWYNXWGODZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33FN4O3S/c1-5-16-13-22-19(14-20(16)27)23(25(28)32)24(31(22)18-9-7-6-8-10-18)21-12-11-17(15-29-21)30-35(33,34)26(2,3)4/h11-15,18,30H,5-10H2,1-4H3,(H2,28,32).
What are the key properties of 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide?
2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide has a molecular weight of 500.64 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(tert-butylsulfonylamino)-2-pyridinyl]-1-cyclohexyl-6-ethyl-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 66798197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).