2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H36F2N6O4S — CID 176791546

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)(F)CC3)c21
InChIInChI=1S/C29H36F2N6O4S/c1-35-11-4-20-18-24(32-26(25(20)35)37-14-9-29(30,31)10-15-37)33-27(39)22-3-2-21(34-42(40,41)17-16-38)19-23(22)36-12-7-28(5-6-28)8-13-36/h2-4,11,18-19,34,38H,5-10,12-17H2,1H3,(H,32,33,39)
InChIKeyBVCXGQVFEGLUNL-UHFFFAOYSA-N
MW602.71 g/mol
LogP4.18
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791546) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID176791546
Molecular FormulaC29H36F2N6O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)(F)CC3)c21
InChIInChI=1S/C29H36F2N6O4S/c1-35-11-4-20-18-24(32-26(25(20)35)37-14-9-29(30,31)10-15-37)33-27(39)22-3-2-21(34-42(40,41)17-16-38)19-23(22)36-12-7-28(5-6-28)8-13-36/h2-4,11,18-19,34,38H,5-10,12-17H2,1H3,(H,32,33,39)
InChIKeyBVCXGQVFEGLUNL-UHFFFAOYSA-N
XLogP4.18
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.71
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)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-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791546) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)(F)CC3)c21.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is BVCXGQVFEGLUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-35-11-4-20-18-24(32-26(25(20)35)37-14-9-29(30,31)10-15-37)33-27(39)22-3-2-21(34-42(40,41)17-16-38)19-23(22)36-12-7-28(5-6-28)8-13-36/h2-4,11,18-19,34,38H,5-10,12-17H2,1H3,(H,32,33,39).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 602.71 g/mol, XLogP of 4.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).