[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium

C22H31F2N6O2+ — CID 24916987

IUPAC[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](C1CCC(c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/p+1/t14?,15?,18-,19-/m0/s1
InChIKeyJNAZOMVWUGPITI-BURPLHJFSA-O
MW449.53 g/mol
LogP1.19
Rot. Bonds5

About [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium

[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium (PubChem CID 24916987) has the molecular formula C22H31F2N6O2+ and a molecular weight of 449.53 g/mol. Its IUPAC name is [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium
PubChem CID24916987
Molecular FormulaC22H31F2N6O2+
Molecular Weight449.53 g/mol
Exact Mass449.25
IUPAC Name[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](C1CCC(c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1
InChIInChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/p+1/t14?,15?,18-,19-/m0/s1
InChIKeyJNAZOMVWUGPITI-BURPLHJFSA-O
XLogP1.19
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium (CID 24916987) is [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium is CN(C)C(=O)[C@@H](C1CCC(c2ccc3ncnn3c2)CC1)[C@H]([NH3+])C(=O)N1CCC(F)(F)C1.
What is the InChIKey of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium?
The InChIKey is JNAZOMVWUGPITI-BURPLHJFSA-O. The full InChI is InChI=1S/C22H30F2N6O2/c1-28(2)20(31)18(19(25)21(32)29-10-9-22(23,24)12-29)15-5-3-14(4-6-15)16-7-8-17-26-13-27-30(17)11-16/h7-8,11,13-15,18-19H,3-6,9-10,12,25H2,1-2H3/p+1/t14?,15?,18-,19-/m0/s1.
What are the key properties of [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium?
[(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium has a molecular weight of 449.53 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-1-(3,3-difluoropyrrolidin-1-yl)-4-(dimethylamino)-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)cyclohexyl]butan-2-yl]azanium is sourced from PubChem (CID 24916987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).