3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C50H48F2N10O5 — CID 176798341

IUPAC3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESC[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)C2CC2N1C(=O)c1cn2cc([C@H]3CCOC(C)(C)C3)ccc2c1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C
InChIInChI=1S/C50H48F2N10O5/c1-25-20-50(25,46-54-47(64)67-56-46)41-34(24-58-23-29(8-11-37(41)58)28-14-17-66-49(3,4)21-28)45(63)61-26(2)40-43(32-19-39(32)61)55-62(30-9-10-35(51)31(18-30)27-6-7-27)44(40)60-16-15-59(48(60)65)38-13-12-36-33(42(38)52)22-53-57(36)5/h8-13,15-16,18,22-28,32,39H,6-7,14,17,19-21H2,1-5H3,(H,54,56,64)/t25-,26-,28-,32?,39?,50+/m0/s1
InChIKeyCRYSWYGFUKYOOH-VERIUTEFSA-N
MW906.99 g/mol
LogP7.86
Rot. Bonds8

About 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176798341) has the molecular formula C50H48F2N10O5 and a molecular weight of 906.99 g/mol. Its IUPAC name is 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID176798341
Molecular FormulaC50H48F2N10O5
Molecular Weight906.99 g/mol
Exact Mass906.38
IUPAC Name3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESC[C@H]1c2c(nn(-c3ccc(F)c(C4CC4)c3)c2-n2ccn(-c3ccc4c(cnn4C)c3F)c2=O)C2CC2N1C(=O)c1cn2cc([C@H]3CCOC(C)(C)C3)ccc2c1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C
InChIInChI=1S/C50H48F2N10O5/c1-25-20-50(25,46-54-47(64)67-56-46)41-34(24-58-23-29(8-11-37(41)58)28-14-17-66-49(3,4)21-28)45(63)61-26(2)40-43(32-19-39(32)61)55-62(30-9-10-35(51)31(18-30)27-6-7-27)44(40)60-16-15-59(48(60)65)38-13-12-36-33(42(38)52)22-53-57(36)5/h8-13,15-16,18,22-28,32,39H,6-7,14,17,19-21H2,1-5H3,(H,54,56,64)/t25-,26-,28-,32?,39?,50+/m0/s1
InChIKeyCRYSWYGFUKYOOH-VERIUTEFSA-N
XLogP7.86
TPSA155.41 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500906.99
LogP ≤ 57.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Analyze 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-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-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 176798341) is 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-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)C2CC2N1C(=O)c1cn2cc([C@H]3CCOC(C)(C)C3)ccc2c1[C@@]1(c2noc(=O)[nH]2)C[C@@H]1C.
What is the InChIKey of 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is CRYSWYGFUKYOOH-VERIUTEFSA-N. The full InChI is InChI=1S/C50H48F2N10O5/c1-25-20-50(25,46-54-47(64)67-56-46)41-34(24-58-23-29(8-11-37(41)58)28-14-17-66-49(3,4)21-28)45(63)61-26(2)40-43(32-19-39(32)61)55-62(30-9-10-35(51)31(18-30)27-6-7-27)44(40)60-16-15-59(48(60)65)38-13-12-36-33(42(38)52)22-53-57(36)5/h8-13,15-16,18,22-28,32,39H,6-7,14,17,19-21H2,1-5H3,(H,54,56,64)/t25-,26-,28-,32?,39?,50+/m0/s1.
What are the key properties of 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 906.99 g/mol, XLogP of 7.86, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-1-[2-[(6S)-9-(3-cyclopropyl-4-fluorophenyl)-8-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-6-methyl-5,9,10-triazatricyclo[5.3.0.02,4]deca-1(10),7-diene-5-carbonyl]-6-[(4S)-2,2-dimethyloxan-4-yl]indolizin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176798341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).