2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide

C30H37F2N5O3S — CID 171512353

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)c(C2CCC(F)(F)CC2)nn3C)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H37F2N5O3S/c1-3-41(39,40)35-22-4-6-23(26(19-22)37-16-14-29(12-13-29)15-17-37)28(38)33-21-5-7-25-24(18-21)27(34-36(25)2)20-8-10-30(31,32)11-9-20/h4-7,18-20,35H,3,8-17H2,1-2H3,(H,33,38)
InChIKeyYUHOZIHMUZITGY-UHFFFAOYSA-N
MW585.72 g/mol
LogP6.26
Rot. Bonds7

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide (PubChem CID 171512353) has the molecular formula C30H37F2N5O3S and a molecular weight of 585.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide
PubChem CID171512353
Molecular FormulaC30H37F2N5O3S
Molecular Weight585.72 g/mol
Exact Mass585.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide
SMILESCCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)c(C2CCC(F)(F)CC2)nn3C)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H37F2N5O3S/c1-3-41(39,40)35-22-4-6-23(26(19-22)37-16-14-29(12-13-29)15-17-37)28(38)33-21-5-7-25-24(18-21)27(34-36(25)2)20-8-10-30(31,32)11-9-20/h4-7,18-20,35H,3,8-17H2,1-2H3,(H,33,38)
InChIKeyYUHOZIHMUZITGY-UHFFFAOYSA-N
XLogP6.26
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.72
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide (CID 171512353) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide is CCS(=O)(=O)Nc1ccc(C(=O)Nc2ccc3c(c2)c(C2CCC(F)(F)CC2)nn3C)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide?
The InChIKey is YUHOZIHMUZITGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N5O3S/c1-3-41(39,40)35-22-4-6-23(26(19-22)37-16-14-29(12-13-29)15-17-37)28(38)33-21-5-7-25-24(18-21)27(34-36(25)2)20-8-10-30(31,32)11-9-20/h4-7,18-20,35H,3,8-17H2,1-2H3,(H,33,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide has a molecular weight of 585.72 g/mol, XLogP of 6.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[3-(4,4-difluorocyclohexyl)-1-methylindazol-5-yl]-4-(ethylsulfonylamino)benzamide is sourced from PubChem (CID 171512353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).