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

C25H29F3N4O4S — CID 66731304

IUPAC2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)cn1
InChIInChI=1S/C25H29F3N4O4S/c1-25(2,3)37(34,35)31-20-10-9-14(13-30-20)22-21(23(29)33)16-11-17(26)19(36-24(27)28)12-18(16)32(22)15-7-5-4-6-8-15/h9-13,15,24H,4-8H2,1-3H3,(H2,29,33)(H,30,31)
InChIKeyLGVQOXBATOUAJK-UHFFFAOYSA-N
MW538.59 g/mol
LogP5.59
Rot. Bonds7

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

2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide (PubChem CID 66731304) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide.

Molecular Properties

Compound Name2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
PubChem CID66731304
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide
SMILESCC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)cn1
InChIInChI=1S/C25H29F3N4O4S/c1-25(2,3)37(34,35)31-20-10-9-14(13-30-20)22-21(23(29)33)16-11-17(26)19(36-24(27)28)12-18(16)32(22)15-7-5-4-6-8-15/h9-13,15,24H,4-8H2,1-3H3,(H2,29,33)(H,30,31)
InChIKeyLGVQOXBATOUAJK-UHFFFAOYSA-N
XLogP5.59
TPSA116.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The IUPAC name of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide (CID 66731304) is 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide.
What is the SMILES notation for 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The canonical SMILES for 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide is CC(C)(C)S(=O)(=O)Nc1ccc(-c2c(C(N)=O)c3cc(F)c(OC(F)F)cc3n2C2CCCCC2)cn1.
What is the InChIKey of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
The InChIKey is LGVQOXBATOUAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-25(2,3)37(34,35)31-20-10-9-14(13-30-20)22-21(23(29)33)16-11-17(26)19(36-24(27)28)12-18(16)32(22)15-7-5-4-6-8-15/h9-13,15,24H,4-8H2,1-3H3,(H2,29,33)(H,30,31).
What are the key properties of 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide?
2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide has a molecular weight of 538.59 g/mol, XLogP of 5.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(tert-butylsulfonylamino)-3-pyridinyl]-1-cyclohexyl-6-(difluoromethoxy)-5-fluoroindole-3-carboxamide is sourced from PubChem (CID 66731304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).