N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide

C24H31FN4O4 — CID 142501096

IUPACN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide
SMILESCC(C)Oc1cccc(C(=O)Nc2cc3c(cc2N(C)C)C(=O)N(C[C@@H](F)C(C)(C)O)C3)n1
InChIInChI=1S/C24H31FN4O4/c1-14(2)33-21-9-7-8-17(26-21)22(30)27-18-10-15-12-29(13-20(25)24(3,4)32)23(31)16(15)11-19(18)28(5)6/h7-11,14,20,32H,12-13H2,1-6H3,(H,27,30)/t20-/m1/s1
InChIKeyOJJVHPITARWYMP-HXUWFJFHSA-N
MW458.53 g/mol
LogP3.25
Rot. Bonds8

About N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide

N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide (PubChem CID 142501096) has the molecular formula C24H31FN4O4 and a molecular weight of 458.53 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide
PubChem CID142501096
Molecular FormulaC24H31FN4O4
Molecular Weight458.53 g/mol
Exact Mass458.23
IUPAC NameN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide
SMILESCC(C)Oc1cccc(C(=O)Nc2cc3c(cc2N(C)C)C(=O)N(C[C@@H](F)C(C)(C)O)C3)n1
InChIInChI=1S/C24H31FN4O4/c1-14(2)33-21-9-7-8-17(26-21)22(30)27-18-10-15-12-29(13-20(25)24(3,4)32)23(31)16(15)11-19(18)28(5)6/h7-11,14,20,32H,12-13H2,1-6H3,(H,27,30)/t20-/m1/s1
InChIKeyOJJVHPITARWYMP-HXUWFJFHSA-N
XLogP3.25
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.53
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide?
The IUPAC name of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide (CID 142501096) is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide.
What is the SMILES notation for N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide?
The canonical SMILES for N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide is CC(C)Oc1cccc(C(=O)Nc2cc3c(cc2N(C)C)C(=O)N(C[C@@H](F)C(C)(C)O)C3)n1.
What is the InChIKey of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide?
The InChIKey is OJJVHPITARWYMP-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H31FN4O4/c1-14(2)33-21-9-7-8-17(26-21)22(30)27-18-10-15-12-29(13-20(25)24(3,4)32)23(31)16(15)11-19(18)28(5)6/h7-11,14,20,32H,12-13H2,1-6H3,(H,27,30)/t20-/m1/s1.
What are the key properties of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide?
N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide has a molecular weight of 458.53 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-propan-2-yloxypyridine-2-carboxamide is sourced from PubChem (CID 142501096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).