tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate

C23H27F5N6O4S2 — CID 178165155

IUPACtert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate
SMILESCNc1cc(S(=O)(=O)NC2(C)CC2)cn2c(-c3nnc(C(F)F)s3)nc(CC(C(=O)OC(C)(C)C)C(F)(F)F)c12
InChIInChI=1S/C23H27F5N6O4S2/c1-21(2,3)38-20(35)12(23(26,27)28)9-14-15-13(29-5)8-11(40(36,37)33-22(4)6-7-22)10-34(15)17(30-14)19-32-31-18(39-19)16(24)25/h8,10,12,16,29,33H,6-7,9H2,1-5H3
InChIKeyYRVAIBLLNGERPN-UHFFFAOYSA-N
MW610.63 g/mol
LogP4.73
Rot. Bonds9

About tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate

tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate (PubChem CID 178165155) has the molecular formula C23H27F5N6O4S2 and a molecular weight of 610.63 g/mol. Its IUPAC name is tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nametert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate
PubChem CID178165155
Molecular FormulaC23H27F5N6O4S2
Molecular Weight610.63 g/mol
Exact Mass610.15
IUPAC Nametert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate
SMILESCNc1cc(S(=O)(=O)NC2(C)CC2)cn2c(-c3nnc(C(F)F)s3)nc(CC(C(=O)OC(C)(C)C)C(F)(F)F)c12
InChIInChI=1S/C23H27F5N6O4S2/c1-21(2,3)38-20(35)12(23(26,27)28)9-14-15-13(29-5)8-11(40(36,37)33-22(4)6-7-22)10-34(15)17(30-14)19-32-31-18(39-19)16(24)25/h8,10,12,16,29,33H,6-7,9H2,1-5H3
InChIKeyYRVAIBLLNGERPN-UHFFFAOYSA-N
XLogP4.73
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate?
The IUPAC name of tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate (CID 178165155) is tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate.
What is the SMILES notation for tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate?
The canonical SMILES for tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate is CNc1cc(S(=O)(=O)NC2(C)CC2)cn2c(-c3nnc(C(F)F)s3)nc(CC(C(=O)OC(C)(C)C)C(F)(F)F)c12.
What is the InChIKey of tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate?
The InChIKey is YRVAIBLLNGERPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F5N6O4S2/c1-21(2,3)38-20(35)12(23(26,27)28)9-14-15-13(29-5)8-11(40(36,37)33-22(4)6-7-22)10-34(15)17(30-14)19-32-31-18(39-19)16(24)25/h8,10,12,16,29,33H,6-7,9H2,1-5H3.
What are the key properties of tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate?
tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate has a molecular weight of 610.63 g/mol, XLogP of 4.73, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-[5-(difluoromethyl)-1,3,4-thiadiazol-2-yl]-8-(methylamino)-6-[(1-methylcyclopropyl)sulfamoyl]imidazo[1,5-a]pyridin-1-yl]methyl]-3,3,3-trifluoropropanoate is sourced from PubChem (CID 178165155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).