N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide

C33H31FN6O4 — CID 71815580

IUPACN-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H31FN6O4/c1-18-27(36-19(2)29(18)33(44)40-12-10-39(3)11-13-40)15-24-23-9-8-22(14-28(23)38-31(24)42)37-32(43)26-17-35-16-25(30(26)41)20-4-6-21(34)7-5-20/h4-9,14-17,36H,10-13H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)/b24-15-
InChIKeyNWKFHVPDBIKOGN-IWIPYMOSSA-N
MW594.65 g/mol
LogP4.26
Rot. Bonds5

About N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide

N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide (PubChem CID 71815580) has the molecular formula C33H31FN6O4 and a molecular weight of 594.65 g/mol. Its IUPAC name is N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
PubChem CID71815580
Molecular FormulaC33H31FN6O4
Molecular Weight594.65 g/mol
Exact Mass594.24
IUPAC NameN-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide
SMILESCc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1C(=O)N1CCN(C)CC1
InChIInChI=1S/C33H31FN6O4/c1-18-27(36-19(2)29(18)33(44)40-12-10-39(3)11-13-40)15-24-23-9-8-22(14-28(23)38-31(24)42)37-32(43)26-17-35-16-25(30(26)41)20-4-6-21(34)7-5-20/h4-9,14-17,36H,10-13H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)/b24-15-
InChIKeyNWKFHVPDBIKOGN-IWIPYMOSSA-N
XLogP4.26
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.65
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide (CID 71815580) is N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide is Cc1[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)c4c[nH]cc(-c5ccc(F)cc5)c4=O)ccc32)c(C)c1C(=O)N1CCN(C)CC1.
What is the InChIKey of N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide?
The InChIKey is NWKFHVPDBIKOGN-IWIPYMOSSA-N. The full InChI is InChI=1S/C33H31FN6O4/c1-18-27(36-19(2)29(18)33(44)40-12-10-39(3)11-13-40)15-24-23-9-8-22(14-28(23)38-31(24)42)37-32(43)26-17-35-16-25(30(26)41)20-4-6-21(34)7-5-20/h4-9,14-17,36H,10-13H2,1-3H3,(H,35,41)(H,37,43)(H,38,42)/b24-15-.
What are the key properties of N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide?
N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide has a molecular weight of 594.65 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-[[3,5-dimethyl-4-(4-methylpiperazine-1-carbonyl)-1H-pyrrol-2-yl]methylidene]-2-oxo-1H-indol-6-yl]-5-(4-fluorophenyl)-4-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 71815580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).