1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid

C28H27ClF3N9O5 — CID 44529710

IUPAC1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClN9O3.C2HF3O2/c1-2-36-23-19(38-12-6-11-28)14-30-20(21(23)33-25(36)22-24(29)35-39-34-22)15-7-5-8-16(13-15)31-26(37)32-18-10-4-3-9-17(18)27;3-2(4,5)1(6)7/h3-5,7-10,13-14H,2,6,11-12,28H2,1H3,(H2,29,35)(H2,31,32,37);(H,6,7)
InChIKeyVJJAFYWOOHVIRS-UHFFFAOYSA-N
MW662.03 g/mol
LogP5.41
Rot. Bonds9

About 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44529710) has the molecular formula C28H27ClF3N9O5 and a molecular weight of 662.03 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID44529710
Molecular FormulaC28H27ClF3N9O5
Molecular Weight662.03 g/mol
Exact Mass661.18
IUPAC Name1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C26H26ClN9O3.C2HF3O2/c1-2-36-23-19(38-12-6-11-28)14-30-20(21(23)33-25(36)22-24(29)35-39-34-22)15-7-5-8-16(13-15)31-26(37)32-18-10-4-3-9-17(18)27;3-2(4,5)1(6)7/h3-5,7-10,13-14H,2,6,11-12,28H2,1H3,(H2,29,35)(H2,31,32,37);(H,6,7)
InChIKeyVJJAFYWOOHVIRS-UHFFFAOYSA-N
XLogP5.41
TPSA209.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.03
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[7-(3-aminopropoxy)-1-ethyl-4-phenyl-1H-imidazo[4,5-c]pyridin-2-yl]-1,2,5-oxadiazol-3-amine
CID 11245934
1-(2-chloro-4-(5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-yloxy)phenyl)-3-(3-(trifluoromethyl)phenyl)urea
CID 15949611
CID 44529291
CID 44529291
CID 44529360
CID 44529360
CID 44529397
CID 44529397
CID 44529475
CID 44529475
CID 44529690
CID 44529690
CID 44529692
CID 44529692
CID 44529694
CID 44529694
CID 44529706
CID 44529706
CID 44529708
CID 44529708
CID 44529712
CID 44529712

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid (CID 44529710) is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccccc4Cl)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is VJJAFYWOOHVIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN9O3.C2HF3O2/c1-2-36-23-19(38-12-6-11-28)14-30-20(21(23)33-25(36)22-24(29)35-39-34-22)15-7-5-8-16(13-15)31-26(37)32-18-10-4-3-9-17(18)27;3-2(4,5)1(6)7/h3-5,7-10,13-14H,2,6,11-12,28H2,1H3,(H2,29,35)(H2,31,32,37);(H,6,7).
What are the key properties of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 662.03 g/mol, XLogP of 5.41, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2-chlorophenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).