N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide

C29H36F2N6O4S — CID 176791553

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)(F)CC3)c21
InChIInChI=1S/C29H36F2N6O4S/c1-35-12-4-20-18-23(33-26(25(20)35)37-15-9-29(30,31)10-16-37)27(39)34-22-3-2-21(42(40,41)32-11-17-38)19-24(22)36-13-7-28(5-6-28)8-14-36/h2-4,12,18-19,32,38H,5-11,13-17H2,1H3,(H,34,39)
InChIKeyFMSZYMVXCDRVMM-UHFFFAOYSA-N
MW602.71 g/mol
LogP3.71
Rot. Bonds8

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 176791553) has the molecular formula C29H36F2N6O4S and a molecular weight of 602.71 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID176791553
Molecular FormulaC29H36F2N6O4S
Molecular Weight602.71 g/mol
Exact Mass602.25
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)(F)CC3)c21
InChIInChI=1S/C29H36F2N6O4S/c1-35-12-4-20-18-23(33-26(25(20)35)37-15-9-29(30,31)10-16-37)27(39)34-22-3-2-21(42(40,41)32-11-17-38)19-24(22)36-13-7-28(5-6-28)8-14-36/h2-4,12,18-19,32,38H,5-11,13-17H2,1H3,(H,34,39)
InChIKeyFMSZYMVXCDRVMM-UHFFFAOYSA-N
XLogP3.71
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 ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 176791553) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide is Cn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(F)(F)CC3)c21.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is FMSZYMVXCDRVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F2N6O4S/c1-35-12-4-20-18-23(33-26(25(20)35)37-15-9-29(30,31)10-16-37)27(39)34-22-3-2-21(42(40,41)32-11-17-38)19-24(22)36-13-7-28(5-6-28)8-14-36/h2-4,12,18-19,32,38H,5-11,13-17H2,1H3,(H,34,39).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 602.71 g/mol, XLogP of 3.71, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176791553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).