3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid

C47H42F2N8O5 — CID 167350111

IUPAC3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2-c2cccc(C(=O)O)c2)CC3)cc(C)c1F
InChIInChI=1S/C47H42F2N8O5/c1-26-20-34(21-27(2)42(26)48)57-44(55-17-16-54(47(55)61)39-11-10-38-35(43(39)49)25-50-52(38)4)41-28(3)53(15-12-36(41)51-57)45(58)40-24-32-22-30(29-13-18-62-19-14-29)8-9-37(32)56(40)33-7-5-6-31(23-33)46(59)60/h5-11,16-17,20-25,28-29H,12-15,18-19H2,1-4H3,(H,59,60)/t28-/m0/s1
InChIKeyFDFFAOZOVVRBQF-NDEPHWFRSA-N
MW836.90 g/mol
LogP7.89
Rot. Bonds7

About 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid

3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid (PubChem CID 167350111) has the molecular formula C47H42F2N8O5 and a molecular weight of 836.90 g/mol. Its IUPAC name is 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid
PubChem CID167350111
Molecular FormulaC47H42F2N8O5
Molecular Weight836.90 g/mol
Exact Mass836.32
IUPAC Name3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid
SMILESCc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2-c2cccc(C(=O)O)c2)CC3)cc(C)c1F
InChIInChI=1S/C47H42F2N8O5/c1-26-20-34(21-27(2)42(26)48)57-44(55-17-16-54(47(55)61)39-11-10-38-35(43(39)49)25-50-52(38)4)41-28(3)53(15-12-36(41)51-57)45(58)40-24-32-22-30(29-13-18-62-19-14-29)8-9-37(32)56(40)33-7-5-6-31(23-33)46(59)60/h5-11,16-17,20-25,28-29H,12-15,18-19H2,1-4H3,(H,59,60)/t28-/m0/s1
InChIKeyFDFFAOZOVVRBQF-NDEPHWFRSA-N
XLogP7.89
TPSA134.34 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500836.90
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid?
The IUPAC name of 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid (CID 167350111) is 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid?
The canonical SMILES for 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid is Cc1cc(-n2nc3c(c2-n2ccn(-c4ccc5c(cnn5C)c4F)c2=O)[C@H](C)N(C(=O)c2cc4cc(C5CCOCC5)ccc4n2-c2cccc(C(=O)O)c2)CC3)cc(C)c1F.
What is the InChIKey of 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid?
The InChIKey is FDFFAOZOVVRBQF-NDEPHWFRSA-N. The full InChI is InChI=1S/C47H42F2N8O5/c1-26-20-34(21-27(2)42(26)48)57-44(55-17-16-54(47(55)61)39-11-10-38-35(43(39)49)25-50-52(38)4)41-28(3)53(15-12-36(41)51-57)45(58)40-24-32-22-30(29-13-18-62-19-14-29)8-9-37(32)56(40)33-7-5-6-31(23-33)46(59)60/h5-11,16-17,20-25,28-29H,12-15,18-19H2,1-4H3,(H,59,60)/t28-/m0/s1.
What are the key properties of 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid?
3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid has a molecular weight of 836.90 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4S)-2-(4-fluoro-3,5-dimethylphenyl)-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]-5-(oxan-4-yl)indol-1-yl]benzoic acid is sourced from PubChem (CID 167350111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).