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

C30H38F2N6O4S — CID 176791594

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(NC(=O)c2cc3ccn(C)c3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H38F2N6O4S/c1-20(19-39)35-43(41,42)22-3-4-23(25(18-22)37-13-8-29(6-7-29)9-14-37)34-28(40)24-17-21-5-12-36(2)26(21)27(33-24)38-15-10-30(31,32)11-16-38/h3-5,12,17-18,20,35,39H,6-11,13-16,19H2,1-2H3,(H,34,40)/t20-/m0/s1
InChIKeyUKQDJXYIGNWHPT-FQEVSTJZSA-N
MW616.74 g/mol
LogP4.10
Rot. Bonds8

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 176791594) has the molecular formula C30H38F2N6O4S and a molecular weight of 616.74 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID176791594
Molecular FormulaC30H38F2N6O4S
Molecular Weight616.74 g/mol
Exact Mass616.26
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESC[C@@H](CO)NS(=O)(=O)c1ccc(NC(=O)c2cc3ccn(C)c3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1
InChIInChI=1S/C30H38F2N6O4S/c1-20(19-39)35-43(41,42)22-3-4-23(25(18-22)37-13-8-29(6-7-29)9-14-37)34-28(40)24-17-21-5-12-36(2)26(21)27(33-24)38-15-10-30(31,32)11-16-38/h3-5,12,17-18,20,35,39H,6-11,13-16,19H2,1-2H3,(H,34,40)/t20-/m0/s1
InChIKeyUKQDJXYIGNWHPT-FQEVSTJZSA-N
XLogP4.10
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.74
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 176791594) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide is C[C@@H](CO)NS(=O)(=O)c1ccc(NC(=O)c2cc3ccn(C)c3c(N3CCC(F)(F)CC3)n2)c(N2CCC3(CC2)CC3)c1.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is UKQDJXYIGNWHPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H38F2N6O4S/c1-20(19-39)35-43(41,42)22-3-4-23(25(18-22)37-13-8-29(6-7-29)9-14-37)34-28(40)24-17-21-5-12-36(2)26(21)27(33-24)38-15-10-30(31,32)11-16-38/h3-5,12,17-18,20,35,39H,6-11,13-16,19H2,1-2H3,(H,34,40)/t20-/m0/s1.
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 616.74 g/mol, XLogP of 4.10, 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-[[(2S)-1-hydroxypropan-2-yl]sulfamoyl]phenyl]-7-(4,4-difluoropiperidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).