1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

C16H17F3N4O3 — CID 177168054

IUPAC1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
SMILESCO[C@H]1CCN(c2nc(NN3C(=O)C=C(C)C3=O)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H17F3N4O3/c1-9-7-13(24)23(15(9)25)21-12-4-3-11(16(17,18)19)14(20-12)22-6-5-10(8-22)26-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyLPPPXKARXIVPFQ-JTQLQIEISA-N
MW370.33 g/mol
LogP1.97
Rot. Bonds4

About 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione

1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (PubChem CID 177168054) has the molecular formula C16H17F3N4O3 and a molecular weight of 370.33 g/mol. Its IUPAC name is 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
PubChem CID177168054
Molecular FormulaC16H17F3N4O3
Molecular Weight370.33 g/mol
Exact Mass370.13
IUPAC Name1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
SMILESCO[C@H]1CCN(c2nc(NN3C(=O)C=C(C)C3=O)ccc2C(F)(F)F)C1
InChIInChI=1S/C16H17F3N4O3/c1-9-7-13(24)23(15(9)25)21-12-4-3-11(16(17,18)19)14(20-12)22-6-5-10(8-22)26-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,20,21)/t10-/m0/s1
InChIKeyLPPPXKARXIVPFQ-JTQLQIEISA-N
XLogP1.97
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.33
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-[[6-(methylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177167959
1-[[6-(2-Azaspiro[3.3]heptan-2-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177167965
1-[[6-[(3R)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168013
1-[[6-(3-Azabicyclo[3.1.0]hexan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168027
1-[[6-(3-Azabicyclo[3.1.1]heptan-3-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168126
3-Methyl-1-[[6-pyrrolidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168127
1-[[6-(3,3-Difluoroazetidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168134
3-Methyl-1-[[6-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168140
1-[[6-(Dimethylamino)-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168147
1-[[6-(3,3-Difluoroazetidin-1-yl)-5-fluoro-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione
CID 177168151
1-[[6-(4,4-Difluoropiperidin-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-methylamino]-3-methylpyrrole-2,5-dione
CID 177168173
3-Methyl-1-[methyl-[6-piperidin-1-yl-5-(trifluoromethyl)-2-pyridinyl]amino]pyrrole-2,5-dione
CID 177168201

Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The IUPAC name of 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione (CID 177168054) is 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione.
What is the SMILES notation for 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The canonical SMILES for 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is CO[C@H]1CCN(c2nc(NN3C(=O)C=C(C)C3=O)ccc2C(F)(F)F)C1.
What is the InChIKey of 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
The InChIKey is LPPPXKARXIVPFQ-JTQLQIEISA-N. The full InChI is InChI=1S/C16H17F3N4O3/c1-9-7-13(24)23(15(9)25)21-12-4-3-11(16(17,18)19)14(20-12)22-6-5-10(8-22)26-2/h3-4,7,10H,5-6,8H2,1-2H3,(H,20,21)/t10-/m0/s1.
What are the key properties of 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione?
1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione has a molecular weight of 370.33 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(3S)-3-methoxypyrrolidin-1-yl]-5-(trifluoromethyl)-2-pyridinyl]amino]-3-methylpyrrole-2,5-dione is sourced from PubChem (CID 177168054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).