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

C39H34FN7O5S — CID 177376227

IUPACN-[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
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C39H34FN7O5S/c1-51-33-9-5-4-7-26(33)30-22-41-15-12-28(30)34(48)42-37-45-46-38(53-37)52-24-20-39(21-24)13-16-47(17-14-39)36(50)29-18-23(10-11-31(29)40)19-32-25-6-2-3-8-27(25)35(49)44-43-32/h2-12,15,18,22,24H,13-14,16-17,19-21H2,1H3,(H,44,49)(H,42,45,48)
InChIKeyHNQJSUVHFKKUGJ-UHFFFAOYSA-N
MW731.81 g/mol
LogP6.29
Rot. Bonds9

About 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

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 (PubChem CID 177376227) has the molecular formula C39H34FN7O5S and a molecular weight of 731.81 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177376227
Molecular FormulaC39H34FN7O5S
Molecular Weight731.81 g/mol
Exact Mass731.23
IUPAC NameN-[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
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C39H34FN7O5S/c1-51-33-9-5-4-7-26(33)30-22-41-15-12-28(30)34(48)42-37-45-46-38(53-37)52-24-20-39(21-24)13-16-47(17-14-39)36(50)29-18-23(10-11-31(29)40)19-32-25-6-2-3-8-27(25)35(49)44-43-32/h2-12,15,18,22,24H,13-14,16-17,19-21H2,1H3,(H,44,49)(H,42,45,48)
InChIKeyHNQJSUVHFKKUGJ-UHFFFAOYSA-N
XLogP6.29
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500731.81
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1.
What is the InChIKey of 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?
The InChIKey is HNQJSUVHFKKUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34FN7O5S/c1-51-33-9-5-4-7-26(33)30-22-41-15-12-28(30)34(48)42-37-45-46-38(53-37)52-24-20-39(21-24)13-16-47(17-14-39)36(50)29-18-23(10-11-31(29)40)19-32-25-6-2-3-8-27(25)35(49)44-43-32/h2-12,15,18,22,24H,13-14,16-17,19-21H2,1H3,(H,44,49)(H,42,45,48).
What are the key properties of 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?
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 has a molecular weight of 731.81 g/mol, XLogP of 6.29, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177376227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).