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

C31H32F3N9O5 — CID 44529708

IUPAC1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc5c(c4)CCC5)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N9O3.C2HF3O2/c1-2-38-26-22(40-13-5-12-30)16-32-23(24(26)35-28(38)25-27(31)37-41-36-25)19-8-4-9-20(15-19)33-29(39)34-21-11-10-17-6-3-7-18(17)14-21;3-2(4,5)1(6)7/h4,8-11,14-16H,2-3,5-7,12-13,30H2,1H3,(H2,31,37)(H2,33,34,39);(H,6,7)
InChIKeyBCQAEPLUDGRESN-UHFFFAOYSA-N
MW667.65 g/mol
LogP5.24
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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 44529708) has the molecular formula C31H32F3N9O5 and a molecular weight of 667.65 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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID44529708
Molecular FormulaC31H32F3N9O5
Molecular Weight667.65 g/mol
Exact Mass667.25
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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc5c(c4)CCC5)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C29H31N9O3.C2HF3O2/c1-2-38-26-22(40-13-5-12-30)16-32-23(24(26)35-28(38)25-27(31)37-41-36-25)19-8-4-9-20(15-19)33-29(39)34-21-11-10-17-6-3-7-18(17)14-21;3-2(4,5)1(6)7/h4,8-11,14-16H,2-3,5-7,12-13,30H2,1H3,(H2,31,37)(H2,33,34,39);(H,6,7)
InChIKeyBCQAEPLUDGRESN-UHFFFAOYSA-N
XLogP5.24
TPSA209.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500667.65
LogP ≤ 55.24
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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid with MolForge

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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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid (CID 44529708) 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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc5c(c4)CCC5)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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is BCQAEPLUDGRESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N9O3.C2HF3O2/c1-2-38-26-22(40-13-5-12-30)16-32-23(24(26)35-28(38)25-27(31)37-41-36-25)19-8-4-9-20(15-19)33-29(39)34-21-11-10-17-6-3-7-18(17)14-21;3-2(4,5)1(6)7/h4,8-11,14-16H,2-3,5-7,12-13,30H2,1H3,(H2,31,37)(H2,33,34,39);(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-(2,3-dihydro-1H-inden-5-yl)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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 667.65 g/mol, XLogP of 5.24, 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-(2,3-dihydro-1H-inden-5-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).