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

C44H41FN10O5 — CID 164612976

IUPAC4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C(=O)N(C)C)c(=O)[nH]1
InChIInChI=1S/C44H41FN10O5/c1-25-17-26(2)49-41(57)34(25)23-47-40(56)32-20-29(21-38-35(32)24-48-55(38)44(60)52(3)4)28-10-12-39(46-22-28)53-13-15-54(16-14-53)43(59)33-18-27(9-11-36(33)45)19-37-30-7-5-6-8-31(30)42(58)51-50-37/h5-12,17-18,20-22,24H,13-16,19,23H2,1-4H3,(H,47,56)(H,49,57)(H,51,58)
InChIKeyACTRUAKZXGEOLE-UHFFFAOYSA-N
MW808.88 g/mol
LogP4.79
Rot. Bonds8

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

4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide (PubChem CID 164612976) has the molecular formula C44H41FN10O5 and a molecular weight of 808.88 g/mol. Its IUPAC name is 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide.

Molecular Properties

Compound Name4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide
PubChem CID164612976
Molecular FormulaC44H41FN10O5
Molecular Weight808.88 g/mol
Exact Mass808.32
IUPAC Name4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C(=O)N(C)C)c(=O)[nH]1
InChIInChI=1S/C44H41FN10O5/c1-25-17-26(2)49-41(57)34(25)23-47-40(56)32-20-29(21-38-35(32)24-48-55(38)44(60)52(3)4)28-10-12-39(46-22-28)53-13-15-54(16-14-53)43(59)33-18-27(9-11-36(33)45)19-37-30-7-5-6-8-31(30)42(58)51-50-37/h5-12,17-18,20-22,24H,13-16,19,23H2,1-4H3,(H,47,56)(H,49,57)(H,51,58)
InChIKeyACTRUAKZXGEOLE-UHFFFAOYSA-N
XLogP4.79
TPSA182.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500808.88
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide?
The IUPAC name of 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide (CID 164612976) is 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide.
What is the SMILES notation for 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide?
The canonical SMILES for 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide is Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc3c2cnn3C(=O)N(C)C)c(=O)[nH]1.
What is the InChIKey of 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide?
The InChIKey is ACTRUAKZXGEOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H41FN10O5/c1-25-17-26(2)49-41(57)34(25)23-47-40(56)32-20-29(21-38-35(32)24-48-55(38)44(60)52(3)4)28-10-12-39(46-22-28)53-13-15-54(16-14-53)43(59)33-18-27(9-11-36(33)45)19-37-30-7-5-6-8-31(30)42(58)51-50-37/h5-12,17-18,20-22,24H,13-16,19,23H2,1-4H3,(H,47,56)(H,49,57)(H,51,58).
What are the key properties of 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide?
4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide has a molecular weight of 808.88 g/mol, XLogP of 4.79, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-3-pyridinyl]-1-N,1-N-dimethylindazole-1,4-dicarboxamide is sourced from PubChem (CID 164612976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).