1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea

C23H22F6N6O2 — CID 89121313

IUPAC1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC=C(/C=C\N=C(/N)C(F)(F)F)C1=CC2=NCC(c3cc(CO)cc(NC(=O)NCC(F)(F)F)c3)N2C=C1
InChIInChI=1S/C23H22F6N6O2/c1-13(2-4-31-20(30)23(27,28)29)15-3-5-35-18(10-32-19(35)9-15)16-6-14(11-36)7-17(8-16)34-21(37)33-12-22(24,25)26/h2-9,18,36H,1,10-12H2,(H2,30,31)(H2,33,34,37)/b4-2-
InChIKeyIGMNMFQOWWZVCN-RQOWECAXSA-N
MW528.46 g/mol
LogP4.06
Rot. Bonds7

About 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 89121313) has the molecular formula C23H22F6N6O2 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID89121313
Molecular FormulaC23H22F6N6O2
Molecular Weight528.46 g/mol
Exact Mass528.17
IUPAC Name1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea
SMILESC=C(/C=C\N=C(/N)C(F)(F)F)C1=CC2=NCC(c3cc(CO)cc(NC(=O)NCC(F)(F)F)c3)N2C=C1
InChIInChI=1S/C23H22F6N6O2/c1-13(2-4-31-20(30)23(27,28)29)15-3-5-35-18(10-32-19(35)9-15)16-6-14(11-36)7-17(8-16)34-21(37)33-12-22(24,25)26/h2-9,18,36H,1,10-12H2,(H2,30,31)(H2,33,34,37)/b4-2-
InChIKeyIGMNMFQOWWZVCN-RQOWECAXSA-N
XLogP4.06
TPSA115.34 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea (CID 89121313) is 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea is C=C(/C=C\N=C(/N)C(F)(F)F)C1=CC2=NCC(c3cc(CO)cc(NC(=O)NCC(F)(F)F)c3)N2C=C1.
What is the InChIKey of 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IGMNMFQOWWZVCN-RQOWECAXSA-N. The full InChI is InChI=1S/C23H22F6N6O2/c1-13(2-4-31-20(30)23(27,28)29)15-3-5-35-18(10-32-19(35)9-15)16-6-14(11-36)7-17(8-16)34-21(37)33-12-22(24,25)26/h2-9,18,36H,1,10-12H2,(H2,30,31)(H2,33,34,37)/b4-2-.
What are the key properties of 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 528.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[7-[(3Z)-4-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dien-2-yl]-2,3-dihydroimidazo[1,2-a]pyridin-3-yl]-5-(hydroxymethyl)phenyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 89121313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).