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

C38H33FN8O4S — CID 177376230

IUPACN-[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
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C38H33FN8O4S/c1-51-32-9-5-4-7-25(32)29-20-40-15-12-27(29)33(48)41-36-44-45-37(52-36)47-21-38(22-47)13-16-46(17-14-38)35(50)28-18-23(10-11-30(28)39)19-31-24-6-2-3-8-26(24)34(49)43-42-31/h2-12,15,18,20H,13-14,16-17,19,21-22H2,1H3,(H,43,49)(H,41,44,48)
InChIKeyBYCVXMOZAMXPQL-UHFFFAOYSA-N
MW716.80 g/mol
LogP5.57
Rot. Bonds8

About 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

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 (PubChem CID 177376230) has the molecular formula C38H33FN8O4S and a molecular weight of 716.80 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177376230
Molecular FormulaC38H33FN8O4S
Molecular Weight716.80 g/mol
Exact Mass716.23
IUPAC NameN-[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
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CC3(CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)C2)s1
InChIInChI=1S/C38H33FN8O4S/c1-51-32-9-5-4-7-25(32)29-20-40-15-12-27(29)33(48)41-36-44-45-37(52-36)47-21-38(22-47)13-16-46(17-14-38)35(50)28-18-23(10-11-30(28)39)19-31-24-6-2-3-8-26(24)34(49)43-42-31/h2-12,15,18,20H,13-14,16-17,19,21-22H2,1H3,(H,43,49)(H,41,44,48)
InChIKeyBYCVXMOZAMXPQL-UHFFFAOYSA-N
XLogP5.57
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.80
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 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]-2,7-diazaspiro[3.5]nonan-2-yl]-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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (CID 177376230) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CC3(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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is BYCVXMOZAMXPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33FN8O4S/c1-51-32-9-5-4-7-25(32)29-20-40-15-12-27(29)33(48)41-36-44-45-37(52-36)47-21-38(22-47)13-16-46(17-14-38)35(50)28-18-23(10-11-30(28)39)19-31-24-6-2-3-8-26(24)34(49)43-42-31/h2-12,15,18,20H,13-14,16-17,19,21-22H2,1H3,(H,43,49)(H,41,44,48).
What are the key properties of 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?
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 has a molecular weight of 716.80 g/mol, XLogP of 5.57, 8 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]-2,7-diazaspiro[3.5]nonan-2-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 177376230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).