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

C29H27F6N9O5 — CID 44529692

IUPAC1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-7-(3-aminopropoxy)-1-ethylimidazo[4,5-c]pyridin-4-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26F3N9O3.C2HF3O2/c1-2-39-23-19(41-12-4-11-31)14-33-20(21(23)36-25(39)22-24(32)38-42-37-22)15-5-3-6-18(13-15)35-26(40)34-17-9-7-16(8-10-17)27(28,29)30;3-2(4,5)1(6)7/h3,5-10,13-14H,2,4,11-12,31H2,1H3,(H2,32,38)(H2,34,35,40);(H,6,7)
InChIKeyCLCVMVQVQLMWDI-UHFFFAOYSA-N
MW695.58 g/mol
LogP5.77
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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 44529692) has the molecular formula C29H27F6N9O5 and a molecular weight of 695.58 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
PubChem CID44529692
Molecular FormulaC29H27F6N9O5
Molecular Weight695.58 g/mol
Exact Mass695.20
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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)c3)ncc(OCCCN)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C27H26F3N9O3.C2HF3O2/c1-2-39-23-19(41-12-4-11-31)14-33-20(21(23)36-25(39)22-24(32)38-42-37-22)15-5-3-6-18(13-15)35-26(40)34-17-9-7-16(8-10-17)27(28,29)30;3-2(4,5)1(6)7/h3,5-10,13-14H,2,4,11-12,31H2,1H3,(H2,32,38)(H2,34,35,40);(H,6,7)
InChIKeyCLCVMVQVQLMWDI-UHFFFAOYSA-N
XLogP5.77
TPSA209.33 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.58
LogP ≤ 55.77
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid (CID 44529692) 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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4ccc(C(F)(F)F)cc4)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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is CLCVMVQVQLMWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N9O3.C2HF3O2/c1-2-39-23-19(41-12-4-11-31)14-33-20(21(23)36-25(39)22-24(32)38-42-37-22)15-5-3-6-18(13-15)35-26(40)34-17-9-7-16(8-10-17)27(28,29)30;3-2(4,5)1(6)7/h3,5-10,13-14H,2,4,11-12,31H2,1H3,(H2,32,38)(H2,34,35,40);(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-[4-(trifluoromethyl)phenyl]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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 695.58 g/mol, XLogP of 5.77, 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-[4-(trifluoromethyl)phenyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44529692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).