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

C40H35ClFN7O5S — CID 177376235

IUPAC4-(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
SMILESCOc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C40H35ClFN7O5S/c1-22-15-28(29-18-24(41)8-10-34(29)53-2)31(21-43-22)35(50)44-38-47-48-39(55-38)54-25-19-40(20-25)11-13-49(14-12-40)37(52)30-16-23(7-9-32(30)42)17-33-26-5-3-4-6-27(26)36(51)46-45-33/h3-10,15-16,18,21,25H,11-14,17,19-20H2,1-2H3,(H,46,51)(H,44,47,50)
InChIKeyKCDDGLQXPSLUFX-UHFFFAOYSA-N
MW780.28 g/mol
LogP7.25
Rot. Bonds9

About 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

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 (PubChem CID 177376235) has the molecular formula C40H35ClFN7O5S and a molecular weight of 780.28 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID177376235
Molecular FormulaC40H35ClFN7O5S
Molecular Weight780.28 g/mol
Exact Mass779.21
IUPAC Name4-(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
SMILESCOc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C40H35ClFN7O5S/c1-22-15-28(29-18-24(41)8-10-34(29)53-2)31(21-43-22)35(50)44-38-47-48-39(55-38)54-25-19-40(20-25)11-13-49(14-12-40)37(52)30-16-23(7-9-32(30)42)17-33-26-5-3-4-6-27(26)36(51)46-45-33/h3-10,15-16,18,21,25H,11-14,17,19-20H2,1-2H3,(H,46,51)(H,44,47,50)
InChIKeyKCDDGLQXPSLUFX-UHFFFAOYSA-N
XLogP7.25
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.28
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(Cl)cc1-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-(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?
The InChIKey is KCDDGLQXPSLUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H35ClFN7O5S/c1-22-15-28(29-18-24(41)8-10-34(29)53-2)31(21-43-22)35(50)44-38-47-48-39(55-38)54-25-19-40(20-25)11-13-49(14-12-40)37(52)30-16-23(7-9-32(30)42)17-33-26-5-3-4-6-27(26)36(51)46-45-33/h3-10,15-16,18,21,25H,11-14,17,19-20H2,1-2H3,(H,46,51)(H,44,47,50).
What are the key properties of 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?
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 has a molecular weight of 780.28 g/mol, XLogP of 7.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177376235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).