1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone

C19H17F7N6O — CID 140702103

IUPAC1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC(c2cc(Nc3ncccc3C(F)(F)F)nc(N3CC(F)(F)C3)n2)C1
InChIInChI=1S/C19H17F7N6O/c20-14(21)16(33)31-5-3-10(7-31)12-6-13(30-17(28-12)32-8-18(22,23)9-32)29-15-11(19(24,25)26)2-1-4-27-15/h1-2,4,6,10,14H,3,5,7-9H2,(H,27,28,29,30)
InChIKeyMTSRPUKWDAIJJG-UHFFFAOYSA-N
MW478.37 g/mol
LogP3.67
Rot. Bonds5

About 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone

1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone (PubChem CID 140702103) has the molecular formula C19H17F7N6O and a molecular weight of 478.37 g/mol. Its IUPAC name is 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone.

Molecular Properties

Compound Name1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone
PubChem CID140702103
Molecular FormulaC19H17F7N6O
Molecular Weight478.37 g/mol
Exact Mass478.14
IUPAC Name1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone
SMILESO=C(C(F)F)N1CCC(c2cc(Nc3ncccc3C(F)(F)F)nc(N3CC(F)(F)C3)n2)C1
InChIInChI=1S/C19H17F7N6O/c20-14(21)16(33)31-5-3-10(7-31)12-6-13(30-17(28-12)32-8-18(22,23)9-32)29-15-11(19(24,25)26)2-1-4-27-15/h1-2,4,6,10,14H,3,5,7-9H2,(H,27,28,29,30)
InChIKeyMTSRPUKWDAIJJG-UHFFFAOYSA-N
XLogP3.67
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.37
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone with MolForge

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Related Compounds

2-(3,3-difluoroazetidin-1-yl)-6-[1-(3H-pyrrol-5-ylmethyl)pyrrolidin-3-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyrimidin-4-amine
CID 148939649
1-[4-[2-(3-azabicyclo[3.2.1]octan-3-yl)-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 155001360
2-(methylamino)-1-[4-[2-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 110095876
2-methyl-1-[(3S)-3-[2-methyl-6-(1,3-thiazol-2-ylamino)pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 125009792
2-methoxy-1-[(3R)-3-[2-methyl-6-[(3-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 124969001
2-methyl-N-(3-methyl-2-pyridinyl)-6-[(3R)-1-propan-2-ylsulfonylpyrrolidin-3-yl]pyrimidin-4-amine
CID 95844644
tert-butyl 3-[6-amino-2-(3,3-difluoropyrrolidin-1-yl)pyrimidin-4-yl]pyrrolidine-1-carboxylate
CID 170726146
1-piperidin-1-yl-2-[[3-(trifluoromethyl)-2-pyridinyl]amino]ethanone
CID 115677839
2-methyl-1-[3-[2-methyl-6-[(4-methyl-1,3-thiazol-2-yl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]propan-1-one
CID 110096032
(3,3-difluoroazetidin-1-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 175772486
2-methyl-1-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 2781743
1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
CID 118873880

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone?
The IUPAC name of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone (CID 140702103) is 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone.
What is the SMILES notation for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone?
The canonical SMILES for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone is O=C(C(F)F)N1CCC(c2cc(Nc3ncccc3C(F)(F)F)nc(N3CC(F)(F)C3)n2)C1.
What is the InChIKey of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone?
The InChIKey is MTSRPUKWDAIJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F7N6O/c20-14(21)16(33)31-5-3-10(7-31)12-6-13(30-17(28-12)32-8-18(22,23)9-32)29-15-11(19(24,25)26)2-1-4-27-15/h1-2,4,6,10,14H,3,5,7-9H2,(H,27,28,29,30).
What are the key properties of 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone?
1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone has a molecular weight of 478.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(3,3-difluoroazetidin-1-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 140702103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).