N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide

C35H28FN7O5S — CID 177376228

IUPACN-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)s1
InChIInChI=1S/C35H28FN7O5S/c1-47-30-9-5-4-7-23(30)27-16-37-13-12-25(27)31(44)38-34-41-42-35(49-34)48-19-21-17-43(18-21)33(46)26-14-20(10-11-28(26)36)15-29-22-6-2-3-8-24(22)32(45)40-39-29/h2-14,16,21H,15,17-19H2,1H3,(H,40,45)(H,38,41,44)
InChIKeyZPHDHFQPNLCDED-UHFFFAOYSA-N
MW677.72 g/mol
LogP4.98
Rot. Bonds10

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

N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 177376228) has the molecular formula C35H28FN7O5S and a molecular weight of 677.72 g/mol. Its IUPAC name is N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
PubChem CID177376228
Molecular FormulaC35H28FN7O5S
Molecular Weight677.72 g/mol
Exact Mass677.19
IUPAC NameN-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)s1
InChIInChI=1S/C35H28FN7O5S/c1-47-30-9-5-4-7-23(30)27-16-37-13-12-25(27)31(44)38-34-41-42-35(49-34)48-19-21-17-43(18-21)33(46)26-14-20(10-11-28(26)36)15-29-22-6-2-3-8-24(22)32(45)40-39-29/h2-14,16,21H,15,17-19H2,1H3,(H,40,45)(H,38,41,44)
InChIKeyZPHDHFQPNLCDED-UHFFFAOYSA-N
XLogP4.98
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500677.72
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (CID 177376228) is N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)C2)s1.
What is the InChIKey of N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is ZPHDHFQPNLCDED-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28FN7O5S/c1-47-30-9-5-4-7-23(30)27-16-37-13-12-25(27)31(44)38-34-41-42-35(49-34)48-19-21-17-43(18-21)33(46)26-14-20(10-11-28(26)36)15-29-22-6-2-3-8-24(22)32(45)40-39-29/h2-14,16,21H,15,17-19H2,1H3,(H,40,45)(H,38,41,44).
What are the key properties of N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 677.72 g/mol, XLogP of 4.98, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]azetidin-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 177376228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).