[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium

C23H27FN5O2+ — CID 91895714

IUPAC[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H26FN5O2/c1-27(2)22(30)20(21(25)23(31)29-11-9-18(24)14-29)16-5-3-15(4-6-16)17-7-8-19-26-10-12-28(19)13-17/h3-8,10,12-13,18,20-21H,9,11,14,25H2,1-2H3/p+1/t18-,20-,21-/m0/s1
InChIKeyJRYXZXQZRJFVPS-JBACZVJFSA-O
MW424.50 g/mol
LogP1.35
Rot. Bonds5

About [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium

[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium (PubChem CID 91895714) has the molecular formula C23H27FN5O2+ and a molecular weight of 424.50 g/mol. Its IUPAC name is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium.

Molecular Properties

Compound Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium
PubChem CID91895714
Molecular FormulaC23H27FN5O2+
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium
SMILESCN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3c2)cc1)[C@H]([NH3+])C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C23H26FN5O2/c1-27(2)22(30)20(21(25)23(31)29-11-9-18(24)14-29)16-5-3-15(4-6-16)17-7-8-19-26-10-12-28(19)13-17/h3-8,10,12-13,18,20-21H,9,11,14,25H2,1-2H3/p+1/t18-,20-,21-/m0/s1
InChIKeyJRYXZXQZRJFVPS-JBACZVJFSA-O
XLogP1.35
TPSA85.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium with MolForge

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Related Compounds

Zolpidem
CID 5732
CID 11576569
CID 11576569
6-(4-{(1S,2S)-2-Amino-1-[(dimethylamino)carbonyl]-3-[(3S)-3-fluoropyrrolidin-1-YL]-3-oxopropyl}phenyl)-1H-[1,2,4]triazolo[1,5-A]pyridin-4-ium
CID 10320144
(2s,3s)-3-Amino-4-[(3s)-3-Fluoropyrrolidin-1-Yl]-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-5-Ylcyclohexyl)butanamide
CID 11495704
(2s,3s)-3-Amino-4-(3,3-Difluoropyrrolidin-1-Yl)-N,N-Dimethyl-4-Oxo-2-(Trans-4-[1,2,4]triazolo[1,5-A]pyridin-6-Ylcyclohexyl)butanamide
CID 11554165
4-Tert-Butyl-N-[6-(1h-Imidazol-1-Yl)imidazo[1,2-A]pyridin-2-Yl]benzamide
CID 24944925
N-cyclopropyl-4-{8-[(2-methylpropyl)amino]imidazo[1,2-a]pyrazin-3-yl}benzamide
CID 67974488
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54587752
4-(8-amino-3-((6R,8aS)-3-oxooctahydroindolizin-6-yl) imidazo[1,5-a]pyrazin-1-yl)-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 77105257
US10513523, Example 12
CID 122656023
US10513523, Example 32
CID 122656068
Phenylalanine derived inhibitor, 5
CID 23647693

Frequently Asked Questions

What is the IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium?
The IUPAC name of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium (CID 91895714) is [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium.
What is the SMILES notation for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium?
The canonical SMILES for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium is CN(C)C(=O)[C@@H](c1ccc(-c2ccc3nccn3c2)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]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium?
The InChIKey is JRYXZXQZRJFVPS-JBACZVJFSA-O. The full InChI is InChI=1S/C23H26FN5O2/c1-27(2)22(30)20(21(25)23(31)29-11-9-18(24)14-29)16-5-3-15(4-6-16)17-7-8-19-26-10-12-28(19)13-17/h3-8,10,12-13,18,20-21H,9,11,14,25H2,1-2H3/p+1/t18-,20-,21-/m0/s1.
What are the key properties of [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium?
[(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium has a molecular weight of 424.50 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S)-4-(dimethylamino)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-(4-imidazo[1,2-a]pyridin-6-ylphenyl)-1,4-dioxobutan-2-yl]azanium is sourced from PubChem (CID 91895714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).