2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide

C34H34FN7O5S — CID 175852390

IUPAC2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@H]3CCCCO3)c(Oc3ccc(C(=O)Nc4[nH]nc5ncccc45)c(F)c3)cc21
InChIInChI=1S/C34H34FN7O5S/c1-34(18-29(43)39-33-37-12-14-48-33)25-17-28(27(15-20(25)9-11-38-34)46-19-22-5-2-3-13-45-22)47-21-7-8-23(26(35)16-21)32(44)40-31-24-6-4-10-36-30(24)41-42-31/h4,6-8,10,12,14-17,22,38H,2-3,5,9,11,13,18-19H2,1H3,(H,37,39,43)(H2,36,40,41,42,44)/t22-,34-/m1/s1
InChIKeyOFOXSLVZFWLMBK-GMWXTNTRSA-N
MW671.76 g/mol
LogP5.94
Rot. Bonds10

About 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide

2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide (PubChem CID 175852390) has the molecular formula C34H34FN7O5S and a molecular weight of 671.76 g/mol. Its IUPAC name is 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
PubChem CID175852390
Molecular FormulaC34H34FN7O5S
Molecular Weight671.76 g/mol
Exact Mass671.23
IUPAC Name2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide
SMILESC[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@H]3CCCCO3)c(Oc3ccc(C(=O)Nc4[nH]nc5ncccc45)c(F)c3)cc21
InChIInChI=1S/C34H34FN7O5S/c1-34(18-29(43)39-33-37-12-14-48-33)25-17-28(27(15-20(25)9-11-38-34)46-19-22-5-2-3-13-45-22)47-21-7-8-23(26(35)16-21)32(44)40-31-24-6-4-10-36-30(24)41-42-31/h4,6-8,10,12,14-17,22,38H,2-3,5,9,11,13,18-19H2,1H3,(H,37,39,43)(H2,36,40,41,42,44)/t22-,34-/m1/s1
InChIKeyOFOXSLVZFWLMBK-GMWXTNTRSA-N
XLogP5.94
TPSA152.38 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.76
LogP ≤ 55.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[(1R)-1-methyl-6-(oxolan-2-ylmethoxy)-1-[3-oxo-3-(1,3-thiazol-2-ylamino)propyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]benzoic acid
CID 155326265
2-[(1R)-7-(4-bromo-3-fluorophenoxy)-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-N-(3-methoxyphenyl)acetamide
CID 134372658
4-[2-fluoro-4-[[(1R)-1-[2-[(6-methoxy-2-pyridinyl)amino]-2-oxoethyl]-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
CID 134372657
4-[[(1R)-6-(2-diazenylethoxy)-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorobenzoic acid
CID 134372617
2-[(1R)-7-(3-fluorophenoxy)-1-methyl-6-(oxolan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-1-yl]-1-(1,3-thiazol-2-ylamino)ethanol
CID 134372605
lithium;4-[2-fluoro-4-[[(1R)-1-[2-(3-methoxyanilino)-2-oxoethyl]-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid;methyl 4-[2-fluoro-4-[[(1R)-1-[2-(3-methoxyanilino)-2-oxoethyl]-1-methyl-6-(oxan-2-ylmethoxy)-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoate;hydroxide
CID 159199665
4-[4-[[(1R)-6-[2-[2-[[(2S,5R,6S)-6-amino-5-hydroxy-2-(2-methylpropyl)-4-oxo-7-phenylheptanoyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-2-fluorophenyl]benzoic acid
CID 159131731
1-[[4-[[(2R)-oxolan-2-yl]methoxy]phenyl]methyl]-3-(1,3-thiazol-2-yl)urea
CID 94025132
4-[2-fluoro-4-[[(1R)-6-[2-[2-[[2-[2-[2-[2-[[1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-1-methyl-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]phenyl]benzoic acid
CID 155317638
2-[7-[8-[5-bromo-3-[(3,5-dibromo-4-hydroxyphenyl)methylidene]-2-oxoindol-1-yl]octoxy]-6-methoxy-1-methyl-3,4-dihydro-2H-isoquinolin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 169100214
N-[5-(4-methylsulfonylphenoxy)-3-(oxan-2-ylmethoxy)-2-pyridinyl]-1,3-thiazol-2-amine
CID 59453428
2-[[(2R)-oxolan-2-yl]methylsulfanyl]-N-(1,3-thiazol-2-yl)benzamide
CID 9043774

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide?
The IUPAC name of 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide (CID 175852390) is 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide.
What is the SMILES notation for 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide?
The canonical SMILES for 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide is C[C@]1(CC(=O)Nc2nccs2)NCCc2cc(OC[C@H]3CCCCO3)c(Oc3ccc(C(=O)Nc4[nH]nc5ncccc45)c(F)c3)cc21.
What is the InChIKey of 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide?
The InChIKey is OFOXSLVZFWLMBK-GMWXTNTRSA-N. The full InChI is InChI=1S/C34H34FN7O5S/c1-34(18-29(43)39-33-37-12-14-48-33)25-17-28(27(15-20(25)9-11-38-34)46-19-22-5-2-3-13-45-22)47-21-7-8-23(26(35)16-21)32(44)40-31-24-6-4-10-36-30(24)41-42-31/h4,6-8,10,12,14-17,22,38H,2-3,5,9,11,13,18-19H2,1H3,(H,37,39,43)(H2,36,40,41,42,44)/t22-,34-/m1/s1.
What are the key properties of 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide?
2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide has a molecular weight of 671.76 g/mol, XLogP of 5.94, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[[(1R)-1-methyl-6-[[(2R)-oxan-2-yl]methoxy]-1-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]-3,4-dihydro-2H-isoquinolin-7-yl]oxy]-N-(2H-pyrazolo[3,4-b]pyridin-3-yl)benzamide is sourced from PubChem (CID 175852390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).