2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide

C31H39F2N5O4S — CID 176791662

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
SMILESC[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C31H39F2N5O4S/c1-21(20-39)43(41,42)35-23-3-4-25(26(18-23)37-13-8-30(6-7-30)9-14-37)29(40)34-24-17-22-5-12-36(2)28(22)27(19-24)38-15-10-31(32,33)11-16-38/h3-5,12,17-19,21,35,39H,6-11,13-16,20H2,1-2H3,(H,34,40)/t21-/m0/s1
InChIKeyAWAFKCZWUIUPMF-NRFANRHFSA-N
MW615.75 g/mol
LogP5.17
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide (PubChem CID 176791662) has the molecular formula C31H39F2N5O4S and a molecular weight of 615.75 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
PubChem CID176791662
Molecular FormulaC31H39F2N5O4S
Molecular Weight615.75 g/mol
Exact Mass615.27
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide
SMILESC[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C31H39F2N5O4S/c1-21(20-39)43(41,42)35-23-3-4-25(26(18-23)37-13-8-30(6-7-30)9-14-37)29(40)34-24-17-22-5-12-36(2)28(22)27(19-24)38-15-10-31(32,33)11-16-38/h3-5,12,17-19,21,35,39H,6-11,13-16,20H2,1-2H3,(H,34,40)/t21-/m0/s1
InChIKeyAWAFKCZWUIUPMF-NRFANRHFSA-N
XLogP5.17
TPSA106.91 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.75
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide (CID 176791662) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide is C[C@@H](CO)S(=O)(=O)Nc1ccc(C(=O)Nc2cc(N3CCC(F)(F)CC3)c3c(ccn3C)c2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
The InChIKey is AWAFKCZWUIUPMF-NRFANRHFSA-N. The full InChI is InChI=1S/C31H39F2N5O4S/c1-21(20-39)43(41,42)35-23-3-4-25(26(18-23)37-13-8-30(6-7-30)9-14-37)29(40)34-24-17-22-5-12-36(2)28(22)27(19-24)38-15-10-31(32,33)11-16-38/h3-5,12,17-19,21,35,39H,6-11,13-16,20H2,1-2H3,(H,34,40)/t21-/m0/s1.
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide has a molecular weight of 615.75 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylindol-5-yl]-4-[[(2S)-1-hydroxypropan-2-yl]sulfonylamino]benzamide is sourced from PubChem (CID 176791662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).