1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol

C12H16F2N2O3S — CID 156567194

IUPAC1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
SMILESCC(O)C1(O)CCN(S(=O)c2ccc(C(F)F)cn2)C1
InChIInChI=1S/C12H16F2N2O3S/c1-8(17)12(18)4-5-16(7-12)20(19)10-3-2-9(6-15-10)11(13)14/h2-3,6,8,11,17-18H,4-5,7H2,1H3
InChIKeyGCTNRXPKKIAVOX-UHFFFAOYSA-N
MW306.33 g/mol
LogP0.86
Rot. Bonds4

About 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol

1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol (PubChem CID 156567194) has the molecular formula C12H16F2N2O3S and a molecular weight of 306.33 g/mol. Its IUPAC name is 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
PubChem CID156567194
Molecular FormulaC12H16F2N2O3S
Molecular Weight306.33 g/mol
Exact Mass306.08
IUPAC Name1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol
SMILESCC(O)C1(O)CCN(S(=O)c2ccc(C(F)F)cn2)C1
InChIInChI=1S/C12H16F2N2O3S/c1-8(17)12(18)4-5-16(7-12)20(19)10-3-2-9(6-15-10)11(13)14/h2-3,6,8,11,17-18H,4-5,7H2,1H3
InChIKeyGCTNRXPKKIAVOX-UHFFFAOYSA-N
XLogP0.86
TPSA73.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
The IUPAC name of 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol (CID 156567194) is 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol.
What is the SMILES notation for 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
The canonical SMILES for 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol is CC(O)C1(O)CCN(S(=O)c2ccc(C(F)F)cn2)C1.
What is the InChIKey of 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
The InChIKey is GCTNRXPKKIAVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N2O3S/c1-8(17)12(18)4-5-16(7-12)20(19)10-3-2-9(6-15-10)11(13)14/h2-3,6,8,11,17-18H,4-5,7H2,1H3.
What are the key properties of 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol?
1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol has a molecular weight of 306.33 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(difluoromethyl)-2-pyridinyl]sulfinyl]-3-[(1R)-1-hydroxyethyl]pyrrolidin-3-ol is sourced from PubChem (CID 156567194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).