1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

C21H22F3N7O — CID 86766762

IUPAC1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\CN)C(/C=N/C)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C21H22F3N7O/c1-27-10-16(17(26)9-25)13-5-6-31-18(11-28-19(31)8-13)14-3-2-4-15(7-14)30-20(32)29-12-21(22,23)24/h2-8,10-11,16,26H,9,12,25H2,1H3,(H2,29,30,32)/b26-17+,27-10+
InChIKeyURWVEXWXAVQSPM-ATZAODGYSA-N
MW445.45 g/mol
LogP3.45
Rot. Bonds7

About 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 86766762) has the molecular formula C21H22F3N7O and a molecular weight of 445.45 g/mol. Its IUPAC name is 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID86766762
Molecular FormulaC21H22F3N7O
Molecular Weight445.45 g/mol
Exact Mass445.18
IUPAC Name1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILES[H]/N=C(\CN)C(/C=N/C)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1
InChIInChI=1S/C21H22F3N7O/c1-27-10-16(17(26)9-25)13-5-6-31-18(11-28-19(31)8-13)14-3-2-4-15(7-14)30-20(32)29-12-21(22,23)24/h2-8,10-11,16,26H,9,12,25H2,1H3,(H2,29,30,32)/b26-17+,27-10+
InChIKeyURWVEXWXAVQSPM-ATZAODGYSA-N
XLogP3.45
TPSA120.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Related Compounds

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CID 1530
2-(Hydroxyamino)-1-methyl-6-phenylimidazo(4,5-b)pyridine
CID 104954
L-790070
CID 9806182
Kira6
CID 73425700
6-Methyl-2-(4-methylphenyl)imidazo(1,2-a)pyridine
CID 667720
3-(Imidazo(1,2-a)pyrimidin-2-yl)aniline
CID 1477845
Gsk-3494245
CID 126571915
Pumaprazole
CID 3052764
2-Amino-1-(2-(4-fluorophenyl)-3-((4-fluorophenyl)amino)-5,6-dihydro-8,8-dimethylimidazo(1,2-a)pyrazin-7(8H)-yl)ethanone
CID 49856296
Bms 345541
CID 9926054
2,6-Diphenylimidazo[1,2-a]pyridine
CID 58880626
2-(4-Fluorophenyl)imidazo[1,2-a]pyridine
CID 735319

Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 86766762) is 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is [H]/N=C(\CN)C(/C=N/C)c1ccn2c(-c3cccc(NC(=O)NCC(F)(F)F)c3)cnc2c1.
What is the InChIKey of 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is URWVEXWXAVQSPM-ATZAODGYSA-N. The full InChI is InChI=1S/C21H22F3N7O/c1-27-10-16(17(26)9-25)13-5-6-31-18(11-28-19(31)8-13)14-3-2-4-15(7-14)30-20(32)29-12-21(22,23)24/h2-8,10-11,16,26H,9,12,25H2,1H3,(H2,29,30,32)/b26-17+,27-10+.
What are the key properties of 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 445.45 g/mol, XLogP of 3.45, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-(4-amino-3-imino-1-methyliminobutan-2-yl)imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 86766762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).