1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone

C19H22F2N6O — CID 175680079

IUPAC1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(Nc3cnc(C)cn3)nc(N3CCC(F)(F)C3)c2)C1
InChIInChI=1S/C19H22F2N6O/c1-12-7-23-17(8-22-12)24-16-5-14(15-9-27(10-15)13(2)28)6-18(25-16)26-4-3-19(20,21)11-26/h5-8,15H,3-4,9-11H2,1-2H3,(H,23,24,25)
InChIKeyQKXUHAJFEUPYSC-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.71
Rot. Bonds4

About 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone

1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone (PubChem CID 175680079) has the molecular formula C19H22F2N6O and a molecular weight of 388.42 g/mol. Its IUPAC name is 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone
PubChem CID175680079
Molecular FormulaC19H22F2N6O
Molecular Weight388.42 g/mol
Exact Mass388.18
IUPAC Name1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone
SMILESCC(=O)N1CC(c2cc(Nc3cnc(C)cn3)nc(N3CCC(F)(F)C3)c2)C1
InChIInChI=1S/C19H22F2N6O/c1-12-7-23-17(8-22-12)24-16-5-14(15-9-27(10-15)13(2)28)6-18(25-16)26-4-3-19(20,21)11-26/h5-8,15H,3-4,9-11H2,1-2H3,(H,23,24,25)
InChIKeyQKXUHAJFEUPYSC-UHFFFAOYSA-N
XLogP2.71
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone (CID 175680079) is 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone is CC(=O)N1CC(c2cc(Nc3cnc(C)cn3)nc(N3CCC(F)(F)C3)c2)C1.
What is the InChIKey of 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone?
The InChIKey is QKXUHAJFEUPYSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F2N6O/c1-12-7-23-17(8-22-12)24-16-5-14(15-9-27(10-15)13(2)28)6-18(25-16)26-4-3-19(20,21)11-26/h5-8,15H,3-4,9-11H2,1-2H3,(H,23,24,25).
What are the key properties of 1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone?
1-[3-[2-(3,3-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone has a molecular weight of 388.42 g/mol, XLogP of 2.71, 4 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-difluoropyrrolidin-1-yl)-6-[(5-methylpyrazin-2-yl)amino]-4-pyridinyl]azetidin-1-yl]ethanone is sourced from PubChem (CID 175680079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).