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

C37H30FN7O5S — CID 177376225

IUPACN-[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
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(C2)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)s1
InChIInChI=1S/C37H30FN7O5S/c1-49-31-9-5-4-7-24(31)28-18-39-13-12-26(28)32(46)40-35-43-44-36(51-35)50-22-16-37(17-22)19-45(20-37)34(48)27-14-21(10-11-29(27)38)15-30-23-6-2-3-8-25(23)33(47)42-41-30/h2-14,18,22H,15-17,19-20H2,1H3,(H,42,47)(H,40,43,46)
InChIKeyGRMNMLMBRNKHGO-UHFFFAOYSA-N
MW703.76 g/mol
LogP5.51
Rot. Bonds9

About 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

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 (PubChem CID 177376225) has the molecular formula C37H30FN7O5S and a molecular weight of 703.76 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID177376225
Molecular FormulaC37H30FN7O5S
Molecular Weight703.76 g/mol
Exact Mass703.20
IUPAC NameN-[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
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(C2)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)s1
InChIInChI=1S/C37H30FN7O5S/c1-49-31-9-5-4-7-24(31)28-18-39-13-12-26(28)32(46)40-35-43-44-36(51-35)50-22-16-37(17-22)19-45(20-37)34(48)27-14-21(10-11-29(27)38)15-30-23-6-2-3-8-25(23)33(47)42-41-30/h2-14,18,22H,15-17,19-20H2,1H3,(H,42,47)(H,40,43,46)
InChIKeyGRMNMLMBRNKHGO-UHFFFAOYSA-N
XLogP5.51
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.76
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OC2CC3(C2)CN(C(=O)c2cc(Cc4n[nH]c(=O)c5ccccc45)ccc2F)C3)s1.
What is the InChIKey of 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?
The InChIKey is GRMNMLMBRNKHGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30FN7O5S/c1-49-31-9-5-4-7-24(31)28-18-39-13-12-26(28)32(46)40-35-43-44-36(51-35)50-22-16-37(17-22)19-45(20-37)34(48)27-14-21(10-11-29(27)38)15-30-23-6-2-3-8-25(23)33(47)42-41-30/h2-14,18,22H,15-17,19-20H2,1H3,(H,42,47)(H,40,43,46).
What are the key properties of 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?
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 has a molecular weight of 703.76 g/mol, XLogP of 5.51, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177376225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).