2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide

C28H24FN7O3 — CID 164619328

IUPAC2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
SMILESNC(=O)c1cncc2[nH]c(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc12
InChIInChI=1S/C28H24FN7O3/c29-21-6-5-15(12-22-17-3-1-2-4-18(17)27(38)35-34-22)11-19(21)28(39)36-9-7-16(8-10-36)26-32-23-14-31-13-20(25(30)37)24(23)33-26/h1-6,11,13-14,16H,7-10,12H2,(H2,30,37)(H,32,33)(H,35,38)
InChIKeyUSWHPEMIZYRJNL-UHFFFAOYSA-N
MW525.54 g/mol
LogP3.04
Rot. Bonds5

About 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide

2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide (PubChem CID 164619328) has the molecular formula C28H24FN7O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
PubChem CID164619328
Molecular FormulaC28H24FN7O3
Molecular Weight525.54 g/mol
Exact Mass525.19
IUPAC Name2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide
SMILESNC(=O)c1cncc2[nH]c(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc12
InChIInChI=1S/C28H24FN7O3/c29-21-6-5-15(12-22-17-3-1-2-4-18(17)27(38)35-34-22)11-19(21)28(39)36-9-7-16(8-10-36)26-32-23-14-31-13-20(25(30)37)24(23)33-26/h1-6,11,13-14,16H,7-10,12H2,(H2,30,37)(H,32,33)(H,35,38)
InChIKeyUSWHPEMIZYRJNL-UHFFFAOYSA-N
XLogP3.04
TPSA150.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The IUPAC name of 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide (CID 164619328) is 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide.
What is the SMILES notation for 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The canonical SMILES for 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide is NC(=O)c1cncc2[nH]c(C3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc12.
What is the InChIKey of 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
The InChIKey is USWHPEMIZYRJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O3/c29-21-6-5-15(12-22-17-3-1-2-4-18(17)27(38)35-34-22)11-19(21)28(39)36-9-7-16(8-10-36)26-32-23-14-31-13-20(25(30)37)24(23)33-26/h1-6,11,13-14,16H,7-10,12H2,(H2,30,37)(H,32,33)(H,35,38).
What are the key properties of 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide?
2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide has a molecular weight of 525.54 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperidin-4-yl]-3H-imidazo[4,5-c]pyridine-7-carboxamide is sourced from PubChem (CID 164619328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).