4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C40H35F2N7O5S — CID 177376233

IUPAC4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C40H35F2N7O5S/c1-22-16-27(34-31(42)8-5-9-33(34)53-2)29(21-43-22)35(50)44-38-47-48-39(55-38)54-24-19-40(20-24)12-14-49(15-13-40)37(52)28-17-23(10-11-30(28)41)18-32-25-6-3-4-7-26(25)36(51)46-45-32/h3-11,16-17,21,24H,12-15,18-20H2,1-2H3,(H,46,51)(H,44,47,50)
InChIKeyHAPOOFIMDZHEQI-UHFFFAOYSA-N
MW763.83 g/mol
LogP6.74
Rot. Bonds9

About 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 177376233) has the molecular formula C40H35F2N7O5S and a molecular weight of 763.83 g/mol. Its IUPAC name is 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID177376233
Molecular FormulaC40H35F2N7O5S
Molecular Weight763.83 g/mol
Exact Mass763.24
IUPAC Name4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C40H35F2N7O5S/c1-22-16-27(34-31(42)8-5-9-33(34)53-2)29(21-43-22)35(50)44-38-47-48-39(55-38)54-24-19-40(20-24)12-14-49(15-13-40)37(52)28-17-23(10-11-30(28)41)18-32-25-6-3-4-7-26(25)36(51)46-45-32/h3-11,16-17,21,24H,12-15,18-20H2,1-2H3,(H,46,51)(H,44,47,50)
InChIKeyHAPOOFIMDZHEQI-UHFFFAOYSA-N
XLogP6.74
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.83
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide with MolForge

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Related Compounds

Pol|E/PARP-IN-1
CID 171037991
N-[5-[[2-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2-azaspiro[3.3]heptan-6-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177376225
N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177376227
N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177376228
N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177376229
N-[5-[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-2,7-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177376230
N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177376231
4-(5-fluoro-2-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 177376234
4-(5-chloro-2-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 177376235
N-[5-[[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
CID 177650491
N-(5-((4-fluoropyridin-2-yl)methoxy)-1,3,4-thiadiazol-2-yl)-4-(2-methoxyphenyl)-6-methylnicotinamide
CID 155342274
N-[5-[(3-fluoropyridin-2-yl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(2-methoxyphenyl)-6-methylpyridine-3-carboxamide
CID 155342335

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 177376233) is 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1cccc(F)c1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1.
What is the InChIKey of 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is HAPOOFIMDZHEQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35F2N7O5S/c1-22-16-27(34-31(42)8-5-9-33(34)53-2)29(21-43-22)35(50)44-38-47-48-39(55-38)54-24-19-40(20-24)12-14-49(15-13-40)37(52)28-17-23(10-11-30(28)41)18-32-25-6-3-4-7-26(25)36(51)46-45-32/h3-11,16-17,21,24H,12-15,18-20H2,1-2H3,(H,46,51)(H,44,47,50).
What are the key properties of 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 763.83 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-6-methoxyphenyl)-N-[5-[[7-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]-7-azaspiro[3.5]nonan-2-yl]oxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 177376233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).