N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C24H23F4N5O3 — CID 164607959

IUPACN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(=O)[nH]c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C1
InChIInChI=1S/C24H23F4N5O3/c1-32(2)14-5-6-33(12-14)20-9-18(25)15(13-3-4-21(34)29-10-13)7-19(20)31-23(36)16-11-30-22(35)8-17(16)24(26,27)28/h3-4,7-11,14,16H,5-6,12H2,1-2H3,(H,29,34)(H,31,36)/t14-,16?/m1/s1
InChIKeyVWSQXIUSLOJVKF-IURRXHLWSA-N
MW505.47 g/mol
LogP2.98
Rot. Bonds5

About N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607959) has the molecular formula C24H23F4N5O3 and a molecular weight of 505.47 g/mol. Its IUPAC name is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607959
Molecular FormulaC24H23F4N5O3
Molecular Weight505.47 g/mol
Exact Mass505.17
IUPAC NameN-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESCN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(=O)[nH]c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C1
InChIInChI=1S/C24H23F4N5O3/c1-32(2)14-5-6-33(12-14)20-9-18(25)15(13-3-4-21(34)29-10-13)7-19(20)31-23(36)16-11-30-22(35)8-17(16)24(26,27)28/h3-4,7-11,14,16H,5-6,12H2,1-2H3,(H,29,34)(H,31,36)/t14-,16?/m1/s1
InChIKeyVWSQXIUSLOJVKF-IURRXHLWSA-N
XLogP2.98
TPSA97.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.47
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607959) is N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN(C)[C@@H]1CCN(c2cc(F)c(-c3ccc(=O)[nH]c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C1.
What is the InChIKey of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is VWSQXIUSLOJVKF-IURRXHLWSA-N. The full InChI is InChI=1S/C24H23F4N5O3/c1-32(2)14-5-6-33(12-14)20-9-18(25)15(13-3-4-21(34)29-10-13)7-19(20)31-23(36)16-11-30-22(35)8-17(16)24(26,27)28/h3-4,7-11,14,16H,5-6,12H2,1-2H3,(H,29,34)(H,31,36)/t14-,16?/m1/s1.
What are the key properties of N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 505.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-4-fluoro-5-(6-oxo-1H-pyridin-3-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).