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-prop-2-enylindazole-4-carboxamide

C44H40FN9O4 — CID 164616070

IUPACN-[(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-prop-2-enylindazole-4-carboxamide
SMILESC=CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc21
InChIInChI=1S/C44H40FN9O4/c1-4-13-54-39-22-30(21-33(36(39)25-48-54)41(55)47-24-35-26(2)18-27(3)49-42(35)56)29-10-12-40(46-23-29)52-14-16-53(17-15-52)44(58)34-19-28(9-11-37(34)45)20-38-31-7-5-6-8-32(31)43(57)51-50-38/h4-12,18-19,21-23,25H,1,13-17,20,24H2,2-3H3,(H,47,55)(H,49,56)(H,51,57)
InChIKeyWGLISDIKNNPEPZ-UHFFFAOYSA-N
MW777.86 g/mol
LogP5.45
Rot. Bonds10

About 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-prop-2-enylindazole-4-carboxamide

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-prop-2-enylindazole-4-carboxamide (PubChem CID 164616070) has the molecular formula C44H40FN9O4 and a molecular weight of 777.86 g/mol. Its IUPAC name is 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-prop-2-enylindazole-4-carboxamide.

Molecular Properties

Compound NameN-[(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-prop-2-enylindazole-4-carboxamide
PubChem CID164616070
Molecular FormulaC44H40FN9O4
Molecular Weight777.86 g/mol
Exact Mass777.32
IUPAC NameN-[(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-prop-2-enylindazole-4-carboxamide
SMILESC=CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc21
InChIInChI=1S/C44H40FN9O4/c1-4-13-54-39-22-30(21-33(36(39)25-48-54)41(55)47-24-35-26(2)18-27(3)49-42(35)56)29-10-12-40(46-23-29)52-14-16-53(17-15-52)44(58)34-19-28(9-11-37(34)45)20-38-31-7-5-6-8-32(31)43(57)51-50-38/h4-12,18-19,21-23,25H,1,13-17,20,24H2,2-3H3,(H,47,55)(H,49,56)(H,51,57)
InChIKeyWGLISDIKNNPEPZ-UHFFFAOYSA-N
XLogP5.45
TPSA161.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.86
LogP ≤ 55.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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-prop-2-enylindazole-4-carboxamide?
The IUPAC name of 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-prop-2-enylindazole-4-carboxamide (CID 164616070) is 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-prop-2-enylindazole-4-carboxamide.
What is the SMILES notation for 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-prop-2-enylindazole-4-carboxamide?
The canonical SMILES for 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-prop-2-enylindazole-4-carboxamide is C=CCn1ncc2c(C(=O)NCc3c(C)cc(C)[nH]c3=O)cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc21.
What is the InChIKey of 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-prop-2-enylindazole-4-carboxamide?
The InChIKey is WGLISDIKNNPEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40FN9O4/c1-4-13-54-39-22-30(21-33(36(39)25-48-54)41(55)47-24-35-26(2)18-27(3)49-42(35)56)29-10-12-40(46-23-29)52-14-16-53(17-15-52)44(58)34-19-28(9-11-37(34)45)20-38-31-7-5-6-8-32(31)43(57)51-50-38/h4-12,18-19,21-23,25H,1,13-17,20,24H2,2-3H3,(H,47,55)(H,49,56)(H,51,57).
What are the key properties of 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-prop-2-enylindazole-4-carboxamide?
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-prop-2-enylindazole-4-carboxamide has a molecular weight of 777.86 g/mol, XLogP of 5.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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-prop-2-enylindazole-4-carboxamide is sourced from PubChem (CID 164616070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).