3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C45H42F2N10O5S — CID 177359081

About 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177359081) has the molecular formula C45H42F2N10O5S and a molecular weight of 872.96 g/mol. Its IUPAC name is 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177359081
• Molecular Formula: C45H42F2N10O5S
• Molecular Weight: 872.96 g/mol
• Exact Mass: 872.30
• IUPAC Name: 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4nc([C@H]5CCOC(C)(C)C5)sc4cc2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F
• InChI: InChI=1S/C45H42F2N10O5S/c1-23-16-26(17-24(2)36(23)46)57-39(56-14-13-55(43(56)60)34-7-6-33-28(37(34)47)21-48-53(33)5)29-22-54(12-8-31(29)51-57)40(58)27-18-32-35(63-38(49-32)25-9-15-61-44(3,4)20-25)19-30(27)45(10-11-45)41-50-42(59)62-52-41/h6-7,13-14,16-19,21,25H,8-12,15,20,22H2,1-5H3,(H,50,52,59)/t25-/m0/s1
• InChIKey: VBWKMPQBJBFCAT-VWLOTQADSA-N
• XLogP: 6.83
• TPSA: 163.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	872.96
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177359081) is 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4nc([C@H]5CCOC(C)(C)C5)sc4cc2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F.

What is the InChIKey of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is VBWKMPQBJBFCAT-VWLOTQADSA-N. The full InChI is InChI=1S/C45H42F2N10O5S/c1-23-16-26(17-24(2)36(23)46)57-39(56-14-13-55(43(56)60)34-7-6-33-28(37(34)47)21-48-53(33)5)29-22-54(12-8-31(29)51-57)40(58)27-18-32-35(63-38(49-32)25-9-15-61-44(3,4)20-25)19-30(27)45(10-11-45)41-50-42(59)62-52-41/h6-7,13-14,16-19,21,25H,8-12,15,20,22H2,1-5H3,(H,50,52,59)/t25-/m0/s1.

What are the key properties of 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 872.96 g/mol, XLogP of 6.83, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(4S)-2,2-dimethyloxan-4-yl]-5-[2-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,3-benzothiazol-6-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177359081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).