3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

C47H44F2N10O5 — CID 177359001

About 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177359001) has the molecular formula C47H44F2N10O5 and a molecular weight of 866.93 g/mol. Its IUPAC name is 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 177359001
• Molecular Formula: C47H44F2N10O5
• Molecular Weight: 866.93 g/mol
• Exact Mass: 866.35
• IUPAC Name: 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4ccc([C@H]5CCOC(C)(C)C5)cc4nc2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F
• InChI: InChI=1S/C47H44F2N10O5/c1-25-18-30(19-26(2)38(25)48)59-41(58-16-15-57(45(58)62)37-9-8-36-32(39(37)49)23-50-55(36)5)33-24-56(14-10-34(33)53-59)42(60)31-20-28-7-6-27(29-11-17-63-46(3,4)22-29)21-35(28)51-40(31)47(12-13-47)43-52-44(61)64-54-43/h6-9,15-16,18-21,23,29H,10-14,17,22,24H2,1-5H3,(H,52,54,61)/t29-/m0/s1
• InChIKey: FOSLPSPJGKAXAC-LJAQVGFWSA-N
• XLogP: 6.77
• TPSA: 163.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	866.93
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177359001) is 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)CN(C(=O)c2cc4ccc([C@H]5CCOC(C)(C)C5)cc4nc2C2(c4noc(=O)[nH]4)CC2)CC3)cc(C)c1F.

What is the InChIKey of 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is FOSLPSPJGKAXAC-LJAQVGFWSA-N. The full InChI is InChI=1S/C47H44F2N10O5/c1-25-18-30(19-26(2)38(25)48)59-41(58-16-15-57(45(58)62)37-9-8-36-32(39(37)49)23-50-55(36)5)33-24-56(14-10-34(33)53-59)42(60)31-20-28-7-6-27(29-11-17-63-46(3,4)22-29)21-35(28)51-40(31)47(12-13-47)43-52-44(61)64-54-43/h6-9,15-16,18-21,23,29H,10-14,17,22,24H2,1-5H3,(H,52,54,61)/t29-/m0/s1.

What are the key properties of 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one?

3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 866.93 g/mol, XLogP of 6.77, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[7-[(4S)-2,2-dimethyloxan-4-yl]-3-[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]quinolin-2-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177359001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).