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

C48H46F2N10O5 — CID 167350423

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

3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 167350423) has the molecular formula C48H46F2N10O5 and a molecular weight of 880.96 g/mol. Its IUPAC name is 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 167350423
• Molecular Formula: C48H46F2N10O5
• Molecular Weight: 880.96 g/mol
• Exact Mass: 880.36
• IUPAC Name: 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)CCN1C(=O)c1cn2cc([C@@H]3CCOC(C)(C)C3)ccc2c1C1(c2noc(=O)[nH]2)CC1
• InChI: InChI=1S/C48H46F2N10O5/c1-26-39-35(53-60(30-8-9-34(49)31(21-30)27-5-6-27)42(39)59-19-18-58(46(59)63)38-12-11-36-32(41(38)50)23-51-55(36)4)13-17-57(26)43(61)33-25-56-24-29(28-14-20-64-47(2,3)22-28)7-10-37(56)40(33)48(15-16-48)44-52-45(62)65-54-44/h7-12,18-19,21,23-28H,5-6,13-17,20,22H2,1-4H3,(H,52,54,62)/t26-,28+/m0/s1
• InChIKey: VGNADWJNIBLPGM-XTEPFMGCSA-N
• XLogP: 7.30
• TPSA: 155.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.96
LogP ≤ 5	7.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 167350423) is 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is C[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)CCN1C(=O)c1cn2cc([C@@H]3CCOC(C)(C)C3)ccc2c1C1(c2noc(=O)[nH]2)CC1.

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

The InChIKey is VGNADWJNIBLPGM-XTEPFMGCSA-N. The full InChI is InChI=1S/C48H46F2N10O5/c1-26-39-35(53-60(30-8-9-34(49)31(21-30)27-5-6-27)42(39)59-19-18-58(46(59)63)38-12-11-36-32(41(38)50)23-51-55(36)4)13-17-57(26)43(61)33-25-56-24-29(28-14-20-64-47(2,3)22-28)7-10-37(56)40(33)48(15-16-48)44-52-45(62)65-54-44/h7-12,18-19,21,23-28H,5-6,13-17,20,22H2,1-4H3,(H,52,54,62)/t26-,28+/m0/s1.

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

3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 880.96 g/mol, XLogP of 7.30, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[2-[(4S)-2-(3-cyclopropyl-4-fluorophenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]-6-[(4R)-2,2-dimethyloxan-4-yl]indolizin-1-yl]cyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 167350423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).