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

C25H32FN5O4 — CID 142501031

IUPACN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide
SMILESCN(C)c1cc2c(cc1NC(=O)c1cccc(OC3CCNC3)n1)CN(C[C@@H](F)C(C)(C)O)C2=O
InChIInChI=1S/C25H32FN5O4/c1-25(2,34)21(26)14-31-13-15-10-19(20(30(3)4)11-17(15)24(31)33)29-23(32)18-6-5-7-22(28-18)35-16-8-9-27-12-16/h5-7,10-11,16,21,27,34H,8-9,12-14H2,1-4H3,(H,29,32)/t16?,21-/m1/s1
InChIKeyNVYISUXAXSLUKH-CAWMZFRYSA-N
MW485.56 g/mol
LogP2.21
Rot. Bonds8

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

N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide (PubChem CID 142501031) has the molecular formula C25H32FN5O4 and a molecular weight of 485.56 g/mol. Its IUPAC name is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide
PubChem CID142501031
Molecular FormulaC25H32FN5O4
Molecular Weight485.56 g/mol
Exact Mass485.24
IUPAC NameN-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide
SMILESCN(C)c1cc2c(cc1NC(=O)c1cccc(OC3CCNC3)n1)CN(C[C@@H](F)C(C)(C)O)C2=O
InChIInChI=1S/C25H32FN5O4/c1-25(2,34)21(26)14-31-13-15-10-19(20(30(3)4)11-17(15)24(31)33)29-23(32)18-6-5-7-22(28-18)35-16-8-9-27-12-16/h5-7,10-11,16,21,27,34H,8-9,12-14H2,1-4H3,(H,29,32)/t16?,21-/m1/s1
InChIKeyNVYISUXAXSLUKH-CAWMZFRYSA-N
XLogP2.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-pyrrolidin-3-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-pyrrolidin-3-yloxypyridine-2-carboxamide (CID 142501031) is N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-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-pyrrolidin-3-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-pyrrolidin-3-yloxypyridine-2-carboxamide is CN(C)c1cc2c(cc1NC(=O)c1cccc(OC3CCNC3)n1)CN(C[C@@H](F)C(C)(C)O)C2=O.
What is the InChIKey of N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide?
The InChIKey is NVYISUXAXSLUKH-CAWMZFRYSA-N. The full InChI is InChI=1S/C25H32FN5O4/c1-25(2,34)21(26)14-31-13-15-10-19(20(30(3)4)11-17(15)24(31)33)29-23(32)18-6-5-7-22(28-18)35-16-8-9-27-12-16/h5-7,10-11,16,21,27,34H,8-9,12-14H2,1-4H3,(H,29,32)/t16?,21-/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-pyrrolidin-3-yloxypyridine-2-carboxamide?
N-[6-(dimethylamino)-2-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-1-oxo-3H-isoindol-5-yl]-6-pyrrolidin-3-yloxypyridine-2-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 2.21, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyrrolidin-3-yloxypyridine-2-carboxamide is sourced from PubChem (CID 142501031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).