N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea

C30H34FN7O3 — CID 161066690

IUPACN',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3ccccc3)c2)cc2cnccc21.CN(C)NC(=O)N1CCCC1
InChIInChI=1S/C23H19FN4O2.C7H15N3O/c1-2-28-21-10-11-25-14-16(21)12-18(22(28)29)15-8-9-19(24)20(13-15)27-23(30)26-17-6-4-3-5-7-17;1-9(2)8-7(11)10-5-3-4-6-10/h3-14H,2H2,1H3,(H2,26,27,30);3-6H2,1-2H3,(H,8,11)
InChIKeyUECPCBULXWGAJK-UHFFFAOYSA-N
MW559.65 g/mol
LogP5.13
Rot. Bonds5

About N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea

N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea (PubChem CID 161066690) has the molecular formula C30H34FN7O3 and a molecular weight of 559.65 g/mol. Its IUPAC name is N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea.

Molecular Properties

Compound NameN',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea
PubChem CID161066690
Molecular FormulaC30H34FN7O3
Molecular Weight559.65 g/mol
Exact Mass559.27
IUPAC NameN',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea
SMILESCCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3ccccc3)c2)cc2cnccc21.CN(C)NC(=O)N1CCCC1
InChIInChI=1S/C23H19FN4O2.C7H15N3O/c1-2-28-21-10-11-25-14-16(21)12-18(22(28)29)15-8-9-19(24)20(13-15)27-23(30)26-17-6-4-3-5-7-17;1-9(2)8-7(11)10-5-3-4-6-10/h3-14H,2H2,1H3,(H2,26,27,30);3-6H2,1-2H3,(H,8,11)
InChIKeyUECPCBULXWGAJK-UHFFFAOYSA-N
XLogP5.13
TPSA111.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea?
The IUPAC name of N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea (CID 161066690) is N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea.
What is the SMILES notation for N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea?
The canonical SMILES for N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea is CCn1c(=O)c(-c2ccc(F)c(NC(=O)Nc3ccccc3)c2)cc2cnccc21.CN(C)NC(=O)N1CCCC1.
What is the InChIKey of N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea?
The InChIKey is UECPCBULXWGAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O2.C7H15N3O/c1-2-28-21-10-11-25-14-16(21)12-18(22(28)29)15-8-9-19(24)20(13-15)27-23(30)26-17-6-4-3-5-7-17;1-9(2)8-7(11)10-5-3-4-6-10/h3-14H,2H2,1H3,(H2,26,27,30);3-6H2,1-2H3,(H,8,11).
What are the key properties of N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea?
N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea has a molecular weight of 559.65 g/mol, XLogP of 5.13, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N',N'-dimethylpyrrolidine-1-carbohydrazide;1-[5-(1-ethyl-2-oxo-1,6-naphthyridin-3-yl)-2-fluorophenyl]-3-phenylurea is sourced from PubChem (CID 161066690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).