4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

C38H33ClFN7O5S — CID 171037991

IUPAC4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIInChI=1S/C38H33ClFN7O5S/c1-21-15-27(28-18-24(39)8-10-33(28)51-2)30(19-41-21)34(48)42-37-45-46-38(53-37)52-20-22-11-13-47(14-12-22)36(50)29-16-23(7-9-31(29)40)17-32-25-5-3-4-6-26(25)35(49)44-43-32/h3-10,15-16,18-19,22H,11-14,17,20H2,1-2H3,(H,44,49)(H,42,45,48)
InChIKeyBWTOWBOMDHKCDB-UHFFFAOYSA-N
MW754.24 g/mol
LogP6.72
Rot. Bonds10

About 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide

4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (PubChem CID 171037991) has the molecular formula C38H33ClFN7O5S and a molecular weight of 754.24 g/mol. Its IUPAC name is 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound Name4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
PubChem CID171037991
Molecular FormulaC38H33ClFN7O5S
Molecular Weight754.24 g/mol
Exact Mass753.19
IUPAC Name4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIInChI=1S/C38H33ClFN7O5S/c1-21-15-27(28-18-24(39)8-10-33(28)51-2)30(19-41-21)34(48)42-37-45-46-38(53-37)52-20-22-11-13-47(14-12-22)36(50)29-16-23(7-9-31(29)40)17-32-25-5-3-4-6-26(25)35(49)44-43-32/h3-10,15-16,18-19,22H,11-14,17,20H2,1-2H3,(H,44,49)(H,42,45,48)
InChIKeyBWTOWBOMDHKCDB-UHFFFAOYSA-N
XLogP6.72
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.24
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-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-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide (CID 171037991) is 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is COc1ccc(Cl)cc1-c1cc(C)ncc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1.
What is the InChIKey of 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is BWTOWBOMDHKCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33ClFN7O5S/c1-21-15-27(28-18-24(39)8-10-33(28)51-2)30(19-41-21)34(48)42-37-45-46-38(53-37)52-20-22-11-13-47(14-12-22)36(50)29-16-23(7-9-31(29)40)17-32-25-5-3-4-6-26(25)35(49)44-43-32/h3-10,15-16,18-19,22H,11-14,17,20H2,1-2H3,(H,44,49)(H,42,45,48).
What are the key properties of 4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide?
4-(5-chloro-2-methoxyphenyl)-N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 754.24 g/mol, XLogP of 6.72, 10 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-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 171037991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).