5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide

C24H27FN4O4 — CID 91549324

IUPAC5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide
SMILESCNC1CCN(c2ccc(N(C)C(=O)c3ccc(-c4ccc(C)cc4N(O)O)o3)cc2F)C1
InChIInChI=1S/C24H27FN4O4/c1-15-4-6-18(21(12-15)29(31)32)22-8-9-23(33-22)24(30)27(3)17-5-7-20(19(25)13-17)28-11-10-16(14-28)26-2/h4-9,12-13,16,26,31-32H,10-11,14H2,1-3H3
InChIKeyZNJZTCJKUPQWGJ-UHFFFAOYSA-N
MW454.50 g/mol
LogP4.05
Rot. Bonds6

About 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide

5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide (PubChem CID 91549324) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide.

Molecular Properties

Compound Name5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide
PubChem CID91549324
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Name5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide
SMILESCNC1CCN(c2ccc(N(C)C(=O)c3ccc(-c4ccc(C)cc4N(O)O)o3)cc2F)C1
InChIInChI=1S/C24H27FN4O4/c1-15-4-6-18(21(12-15)29(31)32)22-8-9-23(33-22)24(30)27(3)17-5-7-20(19(25)13-17)28-11-10-16(14-28)26-2/h4-9,12-13,16,26,31-32H,10-11,14H2,1-3H3
InChIKeyZNJZTCJKUPQWGJ-UHFFFAOYSA-N
XLogP4.05
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide?
The IUPAC name of 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide (CID 91549324) is 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide.
What is the SMILES notation for 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide?
The canonical SMILES for 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide is CNC1CCN(c2ccc(N(C)C(=O)c3ccc(-c4ccc(C)cc4N(O)O)o3)cc2F)C1.
What is the InChIKey of 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide?
The InChIKey is ZNJZTCJKUPQWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-15-4-6-18(21(12-15)29(31)32)22-8-9-23(33-22)24(30)27(3)17-5-7-20(19(25)13-17)28-11-10-16(14-28)26-2/h4-9,12-13,16,26,31-32H,10-11,14H2,1-3H3.
What are the key properties of 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide?
5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 4.05, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(dihydroxyamino)-4-methylphenyl]-N-[3-fluoro-4-[3-(methylamino)pyrrolidin-1-yl]phenyl]-N-methylfuran-2-carboxamide is sourced from PubChem (CID 91549324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).