2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile

C22H24F2N6O — CID 118725470

IUPAC2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C22H24F2N6O/c1-15(31)29-7-3-17(4-8-29)18-11-20(27-19-10-16(13-25)2-6-26-19)28-21(12-18)30-9-5-22(23,24)14-30/h2,6,10-12,17H,3-5,7-9,14H2,1H3,(H,26,27,28)
InChIKeyHCDVOAGDQONFDT-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.66
Rot. Bonds4

About 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile

2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile (PubChem CID 118725470) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
PubChem CID118725470
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1
InChIInChI=1S/C22H24F2N6O/c1-15(31)29-7-3-17(4-8-29)18-11-20(27-19-10-16(13-25)2-6-26-19)28-21(12-18)30-9-5-22(23,24)14-30/h2,6,10-12,17H,3-5,7-9,14H2,1H3,(H,26,27,28)
InChIKeyHCDVOAGDQONFDT-UHFFFAOYSA-N
XLogP3.66
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The IUPAC name of 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile (CID 118725470) is 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The canonical SMILES for 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile is CC(=O)N1CCC(c2cc(Nc3cc(C#N)ccn3)nc(N3CCC(F)(F)C3)c2)CC1.
What is the InChIKey of 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
The InChIKey is HCDVOAGDQONFDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-15(31)29-7-3-17(4-8-29)18-11-20(27-19-10-16(13-25)2-6-26-19)28-21(12-18)30-9-5-22(23,24)14-30/h2,6,10-12,17H,3-5,7-9,14H2,1H3,(H,26,27,28).
What are the key properties of 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile?
2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile has a molecular weight of 426.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1-acetylpiperidin-4-yl)-6-(3,3-difluoropyrrolidin-1-yl)-2-pyridinyl]amino]pyridine-4-carbonitrile is sourced from PubChem (CID 118725470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).