3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H50F2N10O5 — CID 177035317

IUPAC3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2/N=C2/OCCN2c2ccc4c(cnn4C)c2F)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIInChI=1S/C48H50F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(52-45-58(15-17-63-45)37-11-10-36-33(41(37)50)24-51-56(36)7)39-28(4)57(14-12-34(39)54-60)43(61)38-21-31-20-29(30-13-16-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-53-46(62)65-55-44/h8-11,18-21,24,27-28,30H,12-17,22-23H2,1-7H3,(H,53,55,62)/b52-45+/t27-,28-,30-,48-/m0/s1
InChIKeyOBPLBEHQKBWCSJ-JXDCOJGKSA-N
MW884.99 g/mol
LogP8.02
Rot. Bonds7

About 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177035317) has the molecular formula C48H50F2N10O5 and a molecular weight of 884.99 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177035317
Molecular FormulaC48H50F2N10O5
Molecular Weight884.99 g/mol
Exact Mass884.39
IUPAC Name3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2/N=C2/OCCN2c2ccc4c(cnn4C)c2F)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F
InChIInChI=1S/C48H50F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(52-45-58(15-17-63-45)37-11-10-36-33(41(37)50)24-51-56(36)7)39-28(4)57(14-12-34(39)54-60)43(61)38-21-31-20-29(30-13-16-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-53-46(62)65-55-44/h8-11,18-21,24,27-28,30H,12-17,22-23H2,1-7H3,(H,53,55,62)/b52-45+/t27-,28-,30-,48-/m0/s1
InChIKeyOBPLBEHQKBWCSJ-JXDCOJGKSA-N
XLogP8.02
TPSA153.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.99
LogP ≤ 58.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177035317) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2/N=C2/OCCN2c2ccc4c(cnn4C)c2F)[C@H](C)N(C(=O)c2cc4cc([C@H]5CCOC(C)(C)C5)ccc4n2[C@@]2(c4noc(=O)[nH]4)C[C@@H]2C)CC3)cc(C)c1F.
What is the InChIKey of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is OBPLBEHQKBWCSJ-JXDCOJGKSA-N. The full InChI is InChI=1S/C48H50F2N10O5/c1-25-18-32(19-26(2)40(25)49)60-42(52-45-58(15-17-63-45)37-11-10-36-33(41(37)50)24-51-56(36)7)39-28(4)57(14-12-34(39)54-60)43(61)38-21-31-20-29(30-13-16-64-47(5,6)23-30)8-9-35(31)59(38)48(22-27(48)3)44-53-46(62)65-55-44/h8-11,18-21,24,27-28,30H,12-17,22-23H2,1-7H3,(H,53,55,62)/b52-45+/t27-,28-,30-,48-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 884.99 g/mol, XLogP of 8.02, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-3-[(E)-[3-(4-fluoro-1-methylindazol-5-yl)-1,3-oxazolidin-2-ylidene]amino]-4-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177035317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).