3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one

C49H48F2N10O6 — CID 177288491

IUPAC3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc2c(F)c(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)C[C@H]4CC[C@@H]5N4C(=O)c4cc5cc([C@H]6CCOC(C)(C)C6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)c3=O)ccn2n1
InChIInChI=1S/C49H48F2N10O6/c1-25-17-32(18-26(2)41(25)50)61-43(57-15-14-56(47(57)64)36-11-13-58-37(42(36)51)22-39(54-58)65-6)40-33(53-61)21-31-8-10-35(40)59(31)44(62)38-20-30-19-28(29-12-16-66-48(4,5)24-29)7-9-34(30)60(38)49(23-27(49)3)45-52-46(63)67-55-45/h7,9,11,13-15,17-20,22,27,29,31,35H,8,10,12,16,21,23-24H2,1-6H3,(H,52,55,63)/t27-,29-,31+,35-,49-/m0/s1
InChIKeyBODSNJGYBCFVJR-AMQORPMVSA-N
MW910.98 g/mol
LogP7.35
Rot. Bonds8

About 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 177288491) has the molecular formula C49H48F2N10O6 and a molecular weight of 910.98 g/mol. Its IUPAC name is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID177288491
Molecular FormulaC49H48F2N10O6
Molecular Weight910.98 g/mol
Exact Mass910.37
IUPAC Name3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOc1cc2c(F)c(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)C[C@H]4CC[C@@H]5N4C(=O)c4cc5cc([C@H]6CCOC(C)(C)C6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)c3=O)ccn2n1
InChIInChI=1S/C49H48F2N10O6/c1-25-17-32(18-26(2)41(25)50)61-43(57-15-14-56(47(57)64)36-11-13-58-37(42(36)51)22-39(54-58)65-6)40-33(53-61)21-31-8-10-35(40)59(31)44(62)38-20-30-19-28(29-12-16-66-48(4,5)24-29)7-9-34(30)60(38)49(23-27(49)3)45-52-46(63)67-55-45/h7,9,11,13-15,17-20,22,27,29,31,35H,8,10,12,16,21,23-24H2,1-6H3,(H,52,55,63)/t27-,29-,31+,35-,49-/m0/s1
InChIKeyBODSNJGYBCFVJR-AMQORPMVSA-N
XLogP7.35
TPSA164.64 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.98
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one (CID 177288491) is 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is COc1cc2c(F)c(-n3ccn(-c4c5c(nn4-c4cc(C)c(F)c(C)c4)C[C@H]4CC[C@@H]5N4C(=O)c4cc5cc([C@H]6CCOC(C)(C)C6)ccc5n4[C@@]4(c5noc(=O)[nH]5)C[C@@H]4C)c3=O)ccn2n1.
What is the InChIKey of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is BODSNJGYBCFVJR-AMQORPMVSA-N. The full InChI is InChI=1S/C49H48F2N10O6/c1-25-17-32(18-26(2)41(25)50)61-43(57-15-14-56(47(57)64)36-11-13-58-37(42(36)51)22-39(54-58)65-6)40-33(53-61)21-31-8-10-35(40)59(31)44(62)38-20-30-19-28(29-12-16-66-48(4,5)24-29)7-9-34(30)60(38)49(23-27(49)3)45-52-46(63)67-55-45/h7,9,11,13-15,17-20,22,27,29,31,35H,8,10,12,16,21,23-24H2,1-6H3,(H,52,55,63)/t27-,29-,31+,35-,49-/m0/s1.
What are the key properties of 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-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-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 910.98 g/mol, XLogP of 7.35, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S)-1-[5-[(4S)-2,2-dimethyloxan-4-yl]-2-[(1S,8R)-4-(4-fluoro-3,5-dimethylphenyl)-3-[3-(4-fluoro-2-methoxypyrazolo[1,5-a]pyridin-5-yl)-2-oxoimidazol-1-yl]-4,5,11-triazatricyclo[6.2.1.02,6]undeca-2,5-diene-11-carbonyl]indol-1-yl]-2-methylcyclopropyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 177288491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).