[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium

C19H18F3N6O2S+ — CID 143706976

IUPAC[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])CO)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)10-26-18(30)27-13-3-1-2-11(6-13)14-8-25-16-7-12(4-5-28(14)16)17(24)31-15(23)9-29/h1-8,23-24,29H,9-10H2,(H2,26,27,30)/p+1/b23-15?,24-17-
InChIKeyZLDJARSCPJQYJW-FICSYEBNSA-O
MW451.45 g/mol
LogP1.89
Rot. Bonds5

About [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium

[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium (PubChem CID 143706976) has the molecular formula C19H18F3N6O2S+ and a molecular weight of 451.45 g/mol. Its IUPAC name is [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium.

Molecular Properties

Compound Name[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium
PubChem CID143706976
Molecular FormulaC19H18F3N6O2S+
Molecular Weight451.45 g/mol
Exact Mass451.12
IUPAC Name[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium
SMILES[H]/N=C(\SC(=[NH2+])CO)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)10-26-18(30)27-13-3-1-2-11(6-13)14-8-25-16-7-12(4-5-28(14)16)17(24)31-15(23)9-29/h1-8,23-24,29H,9-10H2,(H2,26,27,30)/p+1/b23-15?,24-17-
InChIKeyZLDJARSCPJQYJW-FICSYEBNSA-O
XLogP1.89
TPSA128.10 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 51.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

ethanimidoyl 3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidothioate
CID 143706948
1-[3-[7-(N-iminocarbamimidoyl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 143707202
1-[3-(7-methylimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321130
1-[3-[7-[1-(methoxyamino)prop-1-enyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 123311856
3-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]benzamide
CID 59320936
[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]boronic acid
CID 59320848
1-[3-[7-(2H-triazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320990
1-[3-(7-methoxyimidazo[1,2-a]pyridin-3-yl)phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59320981
N-(1-methylimidazol-2-yl)-3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboxamide
CID 25264029
1-[3-[7-(1-ethylpyrazol-4-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 59321171
2-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridin-7-yl]propan-2-yl formate
CID 87510363
1-[3-[7-[(E)-2-pyridin-2-ylethenyl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea;hydrochloride
CID 138541503

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium?
The IUPAC name of [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium (CID 143706976) is [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium.
What is the SMILES notation for [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium?
The canonical SMILES for [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium is [H]/N=C(\SC(=[NH2+])CO)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium?
The InChIKey is ZLDJARSCPJQYJW-FICSYEBNSA-O. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)10-26-18(30)27-13-3-1-2-11(6-13)14-8-25-16-7-12(4-5-28(14)16)17(24)31-15(23)9-29/h1-8,23-24,29H,9-10H2,(H2,26,27,30)/p+1/b23-15?,24-17-.
What are the key properties of [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium?
[2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium has a molecular weight of 451.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-1-[3-[3-(2,2,2-trifluoroethylcarbamoylamino)phenyl]imidazo[1,2-a]pyridine-7-carboximidoyl]sulfanylethylidene]azanium is sourced from PubChem (CID 143706976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).