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

C37H32FN7O5S — CID 177376229

IUPACN-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIInChI=1S/C37H32FN7O5S/c1-49-32-9-5-4-7-25(32)29-20-39-15-12-27(29)33(46)40-36-43-44-37(51-36)50-21-22-13-16-45(17-14-22)35(48)28-18-23(10-11-30(28)38)19-31-24-6-2-3-8-26(24)34(47)42-41-31/h2-12,15,18,20,22H,13-14,16-17,19,21H2,1H3,(H,42,47)(H,40,43,46)
InChIKeyPTZATGJVFVXXLB-UHFFFAOYSA-N
MW705.77 g/mol
LogP5.76
Rot. Bonds10

About N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-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]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (PubChem CID 177376229) has the molecular formula C37H32FN7O5S and a molecular weight of 705.77 g/mol. Its IUPAC name is N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-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]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
PubChem CID177376229
Molecular FormulaC37H32FN7O5S
Molecular Weight705.77 g/mol
Exact Mass705.22
IUPAC NameN-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide
SMILESCOc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1
InChIInChI=1S/C37H32FN7O5S/c1-49-32-9-5-4-7-25(32)29-20-39-15-12-27(29)33(46)40-36-43-44-37(51-36)50-21-22-13-16-45(17-14-22)35(48)28-18-23(10-11-30(28)38)19-31-24-6-2-3-8-26(24)34(47)42-41-31/h2-12,15,18,20,22H,13-14,16-17,19,21H2,1H3,(H,42,47)(H,40,43,46)
InChIKeyPTZATGJVFVXXLB-UHFFFAOYSA-N
XLogP5.76
TPSA152.29 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.77
LogP ≤ 55.76
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]piperidin-4-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]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide (CID 177376229) is N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-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]piperidin-4-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]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is COc1ccccc1-c1cnccc1C(=O)Nc1nnc(OCC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)s1.
What is the InChIKey of N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide?
The InChIKey is PTZATGJVFVXXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32FN7O5S/c1-49-32-9-5-4-7-25(32)29-20-39-15-12-27(29)33(46)40-36-43-44-37(51-36)50-21-22-13-16-45(17-14-22)35(48)28-18-23(10-11-30(28)38)19-31-24-6-2-3-8-26(24)34(47)42-41-31/h2-12,15,18,20,22H,13-14,16-17,19,21H2,1H3,(H,42,47)(H,40,43,46).
What are the key properties of N-[5-[[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-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]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide has a molecular weight of 705.77 g/mol, XLogP of 5.76, 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]piperidin-4-yl]methoxy]-1,3,4-thiadiazol-2-yl]-3-(2-methoxyphenyl)pyridine-4-carboxamide is sourced from PubChem (CID 177376229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).