(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one

C23H25F4N7O2 — CID 176509557

IUPAC(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
SMILES[2H]C([2H])([2H])n1nc(-c2ccc(N[C@H]3CCN(C(=O)[C@H](C)c4cc(OC)ncc4F)C3)nc2C)nc1C(F)(F)F
InChIInChI=1S/C23H25F4N7O2/c1-12(16-9-19(36-4)28-10-17(16)24)21(35)34-8-7-14(11-34)30-18-6-5-15(13(2)29-18)20-31-22(23(25,26)27)33(3)32-20/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,29,30)/t12-,14+/m1/s1/i3D3
InChIKeyULQWRELSYOPZMD-SOWWTSDBSA-N
MW510.51 g/mol
LogP3.56
Rot. Bonds7

About (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one

(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one (PubChem CID 176509557) has the molecular formula C23H25F4N7O2 and a molecular weight of 510.51 g/mol. Its IUPAC name is (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
PubChem CID176509557
Molecular FormulaC23H25F4N7O2
Molecular Weight510.51 g/mol
Exact Mass510.22
IUPAC Name(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
SMILES[2H]C([2H])([2H])n1nc(-c2ccc(N[C@H]3CCN(C(=O)[C@H](C)c4cc(OC)ncc4F)C3)nc2C)nc1C(F)(F)F
InChIInChI=1S/C23H25F4N7O2/c1-12(16-9-19(36-4)28-10-17(16)24)21(35)34-8-7-14(11-34)30-18-6-5-15(13(2)29-18)20-31-22(23(25,26)27)33(3)32-20/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,29,30)/t12-,14+/m1/s1/i3D3
InChIKeyULQWRELSYOPZMD-SOWWTSDBSA-N
XLogP3.56
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one with MolForge

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Related Compounds

(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3R,4S)-3-methyl-4-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
CID 177305268
(2S)-2-[2-(difluoromethoxy)-6-methoxy-4-pyridinyl]-1-[(3S)-3-[(6-methyl-5-pyrimidin-2-yl-2-pyridinyl)amino]pyrrolidin-1-yl]propan-1-one
CID 176509545
1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2-fluoro-2-(2-methoxy-4-pyridinyl)propan-1-one
CID 176883015
tert-butyl 3-[[6-bromo-4-(trifluoromethyl)-2-pyridinyl]amino]pyrrolidine-1-carboxylate
CID 170694011
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methylspiro[3,4,8,8a-tetrahydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166884257
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-7-methyl-6-(1,3-thiazol-2-yl)spiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585411
methyl 6-[(1-acetylpyrrolidin-3-yl)amino]-2-methylpyridine-3-carboxylate
CID 133420318
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(2S)-6-(6-methoxypyrazin-2-yl)-7-methylspiro[3,4-dihydro-1H-1,8-naphthyridine-2,3'-pyrrolidine]-1'-yl]propan-1-one
CID 166585558
methyl 4-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidine-1-carboxylate
CID 133273523
methyl 3-[(6-fluoro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71996052
2-(3,4-dichlorophenyl)-1-[(3S)-3-[[5-[2-(difluoromethyl)-1-methylimidazol-4-yl]-6-methyl-2-pyridinyl]amino]pyrrolidin-1-yl]-2,2-difluoroethanone
CID 176509549
1-[(3R)-3-[[2,6-di(propan-2-yl)pyrimidin-4-yl]amino]pyrrolidin-1-yl]ethanone
CID 97101804

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one (CID 176509557) is (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one is [2H]C([2H])([2H])n1nc(-c2ccc(N[C@H]3CCN(C(=O)[C@H](C)c4cc(OC)ncc4F)C3)nc2C)nc1C(F)(F)F.
What is the InChIKey of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one?
The InChIKey is ULQWRELSYOPZMD-SOWWTSDBSA-N. The full InChI is InChI=1S/C23H25F4N7O2/c1-12(16-9-19(36-4)28-10-17(16)24)21(35)34-8-7-14(11-34)30-18-6-5-15(13(2)29-18)20-31-22(23(25,26)27)33(3)32-20/h5-6,9-10,12,14H,7-8,11H2,1-4H3,(H,29,30)/t12-,14+/m1/s1/i3D3.
What are the key properties of (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one?
(2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one has a molecular weight of 510.51 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)-1-[(3S)-3-[[6-methyl-5-[1-(trideuteriomethyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 176509557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).