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

C35H29FN8O4S — CID 177376231

IUPACN-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIInChI=1S/C35H29FN8O4S/c1-48-30-9-5-4-7-23(30)27-20-37-13-12-25(27)31(45)38-34-41-42-35(49-34)44-16-14-43(15-17-44)33(47)26-18-21(10-11-28(26)36)19-29-22-6-2-3-8-24(22)32(46)40-39-29/h2-13,18,20H,14-17,19H2,1H3,(H,40,46)(H,38,41,45)
InChIKeyBWGXQHSNYNHMAB-UHFFFAOYSA-N
MW676.73 g/mol
LogP4.79
Rot. Bonds8

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

N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 177376231) has the molecular formula C35H29FN8O4S and a molecular weight of 676.73 g/mol. Its IUPAC name is N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
PubChem CID177376231
Molecular FormulaC35H29FN8O4S
Molecular Weight676.73 g/mol
Exact Mass676.20
IUPAC NameN-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIInChI=1S/C35H29FN8O4S/c1-48-30-9-5-4-7-23(30)27-20-37-13-12-25(27)31(45)38-34-41-42-35(49-34)44-16-14-43(15-17-44)33(47)26-18-21(10-11-28(26)36)19-29-22-6-2-3-8-24(22)32(46)40-39-29/h2-13,18,20H,14-17,19H2,1H3,(H,40,46)(H,38,41,45)
InChIKeyBWGXQHSNYNHMAB-UHFFFAOYSA-N
XLogP4.79
TPSA146.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.73
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The IUPAC name of N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (CID 177376231) is N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide.
What is the SMILES notation for N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The canonical SMILES for N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(N2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1.
What is the InChIKey of N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is BWGXQHSNYNHMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29FN8O4S/c1-48-30-9-5-4-7-23(30)27-20-37-13-12-25(27)31(45)38-34-41-42-35(49-34)44-16-14-43(15-17-44)33(47)26-18-21(10-11-28(26)36)19-29-22-6-2-3-8-24(22)32(46)40-39-29/h2-13,18,20H,14-17,19H2,1H3,(H,40,46)(H,38,41,45).
What are the key properties of N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 676.73 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 177376231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).