3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide

C43H41FN8O5 — CID 162640907

IUPAC3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCC(=O)Nc1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C43H41FN8O5/c1-24-17-25(2)47-41(55)35(24)23-46-40(54)33-20-30(21-37(26(33)3)48-27(4)53)29-10-12-39(45-22-29)51-13-15-52(16-14-51)43(57)34-18-28(9-11-36(34)44)19-38-31-7-5-6-8-32(31)42(56)50-49-38/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,46,54)(H,47,55)(H,48,53)(H,50,56)
InChIKeyVKTSBOIQJNMQAL-UHFFFAOYSA-N
MW768.85 g/mol
LogP5.18
Rot. Bonds9

About 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide

3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (PubChem CID 162640907) has the molecular formula C43H41FN8O5 and a molecular weight of 768.85 g/mol. Its IUPAC name is 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide.

Molecular Properties

Compound Name3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
PubChem CID162640907
Molecular FormulaC43H41FN8O5
Molecular Weight768.85 g/mol
Exact Mass768.32
IUPAC Name3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide
SMILESCC(=O)Nc1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIInChI=1S/C43H41FN8O5/c1-24-17-25(2)47-41(55)35(24)23-46-40(54)33-20-30(21-37(26(33)3)48-27(4)53)29-10-12-39(45-22-29)51-13-15-52(16-14-51)43(57)34-18-28(9-11-36(34)44)19-38-31-7-5-6-8-32(31)42(56)50-49-38/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,46,54)(H,47,55)(H,48,53)(H,50,56)
InChIKeyVKTSBOIQJNMQAL-UHFFFAOYSA-N
XLogP5.18
TPSA173.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.85
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The IUPAC name of 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide (CID 162640907) is 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide.
What is the SMILES notation for 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The canonical SMILES for 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide is CC(=O)Nc1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C.
What is the InChIKey of 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
The InChIKey is VKTSBOIQJNMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41FN8O5/c1-24-17-25(2)47-41(55)35(24)23-46-40(54)33-20-30(21-37(26(33)3)48-27(4)53)29-10-12-39(45-22-29)51-13-15-52(16-14-51)43(57)34-18-28(9-11-36(34)44)19-38-31-7-5-6-8-32(31)42(56)50-49-38/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,46,54)(H,47,55)(H,48,53)(H,50,56).
What are the key properties of 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide?
3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide has a molecular weight of 768.85 g/mol, XLogP of 5.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetamido-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-5-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-2-methylbenzamide is sourced from PubChem (CID 162640907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).