(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

C11H14F2N4O — CID 164642652

IUPAC(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESO=C([C@H]1CCc2nncn2C1)N1CCC(F)(F)C1
InChIInChI=1S/C11H14F2N4O/c12-11(13)3-4-16(6-11)10(18)8-1-2-9-15-14-7-17(9)5-8/h7-8H,1-6H2/t8-/m0/s1
InChIKeyIAHRKPPRQYHTNK-QMMMGPOBSA-N
MW256.26 g/mol
LogP0.71
Rot. Bonds1

About (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone

(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (PubChem CID 164642652) has the molecular formula C11H14F2N4O and a molecular weight of 256.26 g/mol. Its IUPAC name is (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.

Molecular Properties

Compound Name(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
PubChem CID164642652
Molecular FormulaC11H14F2N4O
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone
SMILESO=C([C@H]1CCc2nncn2C1)N1CCC(F)(F)C1
InChIInChI=1S/C11H14F2N4O/c12-11(13)3-4-16(6-11)10(18)8-1-2-9-15-14-7-17(9)5-8/h7-8H,1-6H2/t8-/m0/s1
InChIKeyIAHRKPPRQYHTNK-QMMMGPOBSA-N
XLogP0.71
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The IUPAC name of (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone (CID 164642652) is (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone.
What is the SMILES notation for (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The canonical SMILES for (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is O=C([C@H]1CCc2nncn2C1)N1CCC(F)(F)C1.
What is the InChIKey of (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
The InChIKey is IAHRKPPRQYHTNK-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H14F2N4O/c12-11(13)3-4-16(6-11)10(18)8-1-2-9-15-14-7-17(9)5-8/h7-8H,1-6H2/t8-/m0/s1.
What are the key properties of (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone?
(3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone has a molecular weight of 256.26 g/mol, XLogP of 0.71, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluoropyrrolidin-1-yl)-[(6S)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methanone is sourced from PubChem (CID 164642652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).