2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid

C24H24F2N8O6S2 — CID 170567031

IUPAC2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid
SMILESN#CC1(NS(=O)(=O)c2cc(N3CCN(C(=O)C4(OCC(=O)O)CC4)CC3)c3cnc(-c4nnc(C(F)F)s4)n3c2)CC1
InChIInChI=1S/C24H24F2N8O6S2/c25-18(26)20-29-30-21(41-20)19-28-10-16-15(9-14(11-34(16)19)42(38,39)31-23(13-27)1-2-23)32-5-7-33(8-6-32)22(37)24(3-4-24)40-12-17(35)36/h9-11,18,31H,1-8,12H2,(H,35,36)
InChIKeyOMRYNNLEIXUOOE-UHFFFAOYSA-N
MW622.64 g/mol
LogP1.41
Rot. Bonds10

About 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid

2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid (PubChem CID 170567031) has the molecular formula C24H24F2N8O6S2 and a molecular weight of 622.64 g/mol. Its IUPAC name is 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid
PubChem CID170567031
Molecular FormulaC24H24F2N8O6S2
Molecular Weight622.64 g/mol
Exact Mass622.12
IUPAC Name2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid
SMILESN#CC1(NS(=O)(=O)c2cc(N3CCN(C(=O)C4(OCC(=O)O)CC4)CC3)c3cnc(-c4nnc(C(F)F)s4)n3c2)CC1
InChIInChI=1S/C24H24F2N8O6S2/c25-18(26)20-29-30-21(41-20)19-28-10-16-15(9-14(11-34(16)19)42(38,39)31-23(13-27)1-2-23)32-5-7-33(8-6-32)22(37)24(3-4-24)40-12-17(35)36/h9-11,18,31H,1-8,12H2,(H,35,36)
InChIKeyOMRYNNLEIXUOOE-UHFFFAOYSA-N
XLogP1.41
TPSA183.12 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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Related Compounds

2-(dimethylamino)ethyl 4-[1-chloro-6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(1-fluoroethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carboxylate
CID 178118084
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-(4-propanoylpiperazin-1-yl)indazole-5-sulfonamide
CID 168679178
3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-8-[4-(3-fluoroazetidine-1-carbonyl)piperazin-1-yl]-N-[1-(fluoromethyl)cyclopropyl]imidazo[1,5-a]pyridine-6-sulfonamide
CID 177049498
(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N-[2-(dimethylamino)ethyl]-N,2,6-trimethylpiperazine-1-carboxamide
CID 178118153
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(3-methylbutanoyl)piperazin-1-yl]indazole-5-sulfonamide
CID 169044860
(2S,6S)-N'-cyano-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,N,2,6-tetramethylpiperazine-1-carboximidamide
CID 178118086
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-1-methyl-7-[4-(pyridine-2-carbonyl)piperazin-1-yl]indazole-5-sulfonamide
CID 168679176
N-(1-cyanocyclopropyl)-7-fluoro-8-[4-(2-methylpropanoyl)piperazin-1-yl]-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridine-6-sulfonamide
CID 170566968
N-(1-cyanocyclopropyl)-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-7-[4-(dimethylsulfamoyl)piperazin-1-yl]-1-methylindazole-5-sulfonamide
CID 175680958
(2S,6S)-4-[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-N,2,6-trimethyl-N-(2-morpholin-4-ylethyl)piperazine-1-carboxamide
CID 178118093
N-(1-methylcyclopropyl)-8-(4-propan-2-ylsulfonylpiperazin-1-yl)-3-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridine-6-sulfonamide
CID 178144223
N-[4-[3-[5-(1-cyanocyclopropyl)-1,3,4-thiadiazol-2-yl]-6-[[1-(fluoromethyl)cyclopropyl]sulfamoyl]imidazo[1,5-a]pyridin-8-yl]-1-oxo-1,4-thiazinan-1-ylidene]acetamide
CID 177049734

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid?
The IUPAC name of 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid (CID 170567031) is 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid.
What is the SMILES notation for 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid?
The canonical SMILES for 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid is N#CC1(NS(=O)(=O)c2cc(N3CCN(C(=O)C4(OCC(=O)O)CC4)CC3)c3cnc(-c4nnc(C(F)F)s4)n3c2)CC1.
What is the InChIKey of 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid?
The InChIKey is OMRYNNLEIXUOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8O6S2/c25-18(26)20-29-30-21(41-20)19-28-10-16-15(9-14(11-34(16)19)42(38,39)31-23(13-27)1-2-23)32-5-7-33(8-6-32)22(37)24(3-4-24)40-12-17(35)36/h9-11,18,31H,1-8,12H2,(H,35,36).
What are the key properties of 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid?
2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid has a molecular weight of 622.64 g/mol, XLogP of 1.41, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-[6-[(1-cyanocyclopropyl)sulfamoyl]-3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]imidazo[1,5-a]pyridin-8-yl]piperazine-1-carbonyl]cyclopropyl]oxyacetic acid is sourced from PubChem (CID 170567031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).