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

C22H32FN6O2+ — CID 24916986

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/p+1/t14?,15?,16-,19-,20-/m0/s1
InChIKeyZPWDKZWKUOYOHA-AJHRRDMJSA-O
MW431.54 g/mol
LogP0.89
Rot. Bonds5

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

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium (PubChem CID 24916986) has the molecular formula C22H32FN6O2+ and a molecular weight of 431.54 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium
PubChem CID24916986
Molecular FormulaC22H32FN6O2+
Molecular Weight431.54 g/mol
Exact Mass431.26
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/p+1/t14?,15?,16-,19-,20-/m0/s1
InChIKeyZPWDKZWKUOYOHA-AJHRRDMJSA-O
XLogP0.89
TPSA98.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium (CID 24916986) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium is CN(C)C(=O)[C@@H](C1CCC(c2cccc3ncnn23)CC1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1.
What is the InChIKey of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium?
The InChIKey is ZPWDKZWKUOYOHA-AJHRRDMJSA-O. The full InChI is InChI=1S/C22H31FN6O2/c1-27(2)21(30)19(20(24)22(31)28-11-10-16(23)12-28)15-8-6-14(7-9-15)17-4-3-5-18-25-13-26-29(17)18/h3-5,13-16,19-20H,6-12,24H2,1-2H3/p+1/t14?,15?,16-,19-,20-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium has a molecular weight of 431.54 g/mol, XLogP of 0.89, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1,4-dioxo-3-[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)cyclohexyl]butan-2-yl]azanium is sourced from PubChem (CID 24916986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).