3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C48H45F2N11O5 — CID 177288849

IUPAC3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC5(CC5)C4)cnc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C48H45F2N11O5/c1-24-15-31(16-25(2)39(24)49)61-42(58-13-12-57(46(58)64)36-8-7-34-32(40(36)50)23-52-56(34)4)38-33(54-61)19-30-5-6-35(38)59(30)43(62)37-18-28-17-29(27-9-14-65-47(21-27)10-11-47)22-51-41(28)60(37)48(20-26(48)3)44-53-45(63)66-55-44/h7-8,12-13,15-18,22-23,26-27,30,35H,5-6,9-11,14,19-21H2,1-4H3,(H,53,55,63)/t26-,27-,30+,35-,48-/m0/s1
InChIKeyMPLIPSXGCYHHIF-IRCPVQRWSA-N
MW893.96 g/mol
LogP6.73
Rot. Bonds7

About 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177288849) has the molecular formula C48H45F2N11O5 and a molecular weight of 893.96 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177288849
Molecular FormulaC48H45F2N11O5
Molecular Weight893.96 g/mol
Exact Mass893.36
IUPAC Name3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC5(CC5)C4)cnc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F
InChIInChI=1S/C48H45F2N11O5/c1-24-15-31(16-25(2)39(24)49)61-42(58-13-12-57(46(58)64)36-8-7-34-32(40(36)50)23-52-56(34)4)38-33(54-61)19-30-5-6-35(38)59(30)43(62)37-18-28-17-29(27-9-14-65-47(21-27)10-11-47)22-51-41(28)60(37)48(20-26(48)3)44-53-45(63)66-55-44/h7-8,12-13,15-18,22-23,26-27,30,35H,5-6,9-11,14,19-21H2,1-4H3,(H,53,55,63)/t26-,27-,30+,35-,48-/m0/s1
InChIKeyMPLIPSXGCYHHIF-IRCPVQRWSA-N
XLogP6.73
TPSA168.82 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500893.96
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-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-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288849) is 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@@H]2CC[C@H](C3)N2C(=O)c2cc3cc([C@H]4CCOC5(CC5)C4)cnc3n2[C@@]2(c3noc(=O)[nH]3)C[C@@H]2C)cc(C)c1F.
What is the InChIKey of 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MPLIPSXGCYHHIF-IRCPVQRWSA-N. The full InChI is InChI=1S/C48H45F2N11O5/c1-24-15-31(16-25(2)39(24)49)61-42(58-13-12-57(46(58)64)36-8-7-34-32(40(36)50)23-52-56(34)4)38-33(54-61)19-30-5-6-35(38)59(30)43(62)37-18-28-17-29(27-9-14-65-47(21-27)10-11-47)22-51-41(28)60(37)48(20-26(48)3)44-53-45(63)66-55-44/h7-8,12-13,15-18,22-23,26-27,30,35H,5-6,9-11,14,19-21H2,1-4H3,(H,53,55,63)/t26-,27-,30+,35-,48-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 893.96 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-1-methylindazol-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]-5-[(7S)-4-oxaspiro[2.5]octan-7-yl]pyrrolo[2,3-b]pyridin-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177288849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).