[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

C16H18F2N4O2 — CID 135110844

IUPAC[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)n1C(F)F
InChIInChI=1S/C16H18F2N4O2/c1-10-2-3-13(22(10)16(17)18)15(24)21-8-11(14(23)9-21)6-12-7-19-4-5-20-12/h2-5,7,11,14,16,23H,6,8-9H2,1H3/t11-,14-/m1/s1
InChIKeyFMLIWLIHFUURAL-BXUZGUMPSA-N
MW336.34 g/mol
LogP1.66
Rot. Bonds4

About [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135110844) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
PubChem CID135110844
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
SMILESCc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)n1C(F)F
InChIInChI=1S/C16H18F2N4O2/c1-10-2-3-13(22(10)16(17)18)15(24)21-8-11(14(23)9-21)6-12-7-19-4-5-20-12/h2-5,7,11,14,16,23H,6,8-9H2,1H3/t11-,14-/m1/s1
InChIKeyFMLIWLIHFUURAL-BXUZGUMPSA-N
XLogP1.66
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135110844) is [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is Cc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
The InChIKey is FMLIWLIHFUURAL-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-10-2-3-13(22(10)16(17)18)15(24)21-8-11(14(23)9-21)6-12-7-19-4-5-20-12/h2-5,7,11,14,16,23H,6,8-9H2,1H3/t11-,14-/m1/s1.
What are the key properties of [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?
[1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 336.34 g/mol, XLogP of 1.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)-5-methylpyrrol-2-yl]-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135110844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).