1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

C32H34F3N9O6 — CID 69299160

IUPAC1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(OC)c4)c3)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N9O4.C2HF3O2/c1-3-39-27-23(42-17-18-10-12-32-13-11-18)16-33-24(25(27)36-29(39)26-28(31)38-43-37-26)19-6-4-7-20(14-19)34-30(40)35-21-8-5-9-22(15-21)41-2;3-2(4,5)1(6)7/h4-9,14-16,18,32H,3,10-13,17H2,1-2H3,(H2,31,38)(H2,34,35,40);(H,6,7)
InChIKeyRPZHSQDJQQMRBJ-UHFFFAOYSA-N
MW697.68 g/mol
LogP5.41
Rot. Bonds9

About 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid

1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 69299160) has the molecular formula C32H34F3N9O6 and a molecular weight of 697.68 g/mol. Its IUPAC name is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
PubChem CID69299160
Molecular FormulaC32H34F3N9O6
Molecular Weight697.68 g/mol
Exact Mass697.26
IUPAC Name1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(OC)c4)c3)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F
InChIInChI=1S/C30H33N9O4.C2HF3O2/c1-3-39-27-23(42-17-18-10-12-32-13-11-18)16-33-24(25(27)36-29(39)26-28(31)38-43-37-26)19-6-4-7-20(14-19)34-30(40)35-21-8-5-9-22(15-21)41-2;3-2(4,5)1(6)7/h4-9,14-16,18,32H,3,10-13,17H2,1-2H3,(H2,31,38)(H2,34,35,40);(H,6,7)
InChIKeyRPZHSQDJQQMRBJ-UHFFFAOYSA-N
XLogP5.41
TPSA204.57 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500697.68
LogP ≤ 55.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)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)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid (CID 69299160) is 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is CCn1c(-c2nonc2N)nc2c(-c3cccc(NC(=O)Nc4cccc(OC)c4)c3)ncc(OCC3CCNCC3)c21.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is RPZHSQDJQQMRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N9O4.C2HF3O2/c1-3-39-27-23(42-17-18-10-12-32-13-11-18)16-33-24(25(27)36-29(39)26-28(31)38-43-37-26)19-6-4-7-20(14-19)34-30(40)35-21-8-5-9-22(15-21)41-2;3-2(4,5)1(6)7/h4-9,14-16,18,32H,3,10-13,17H2,1-2H3,(H2,31,38)(H2,34,35,40);(H,6,7).
What are the key properties of 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid?
1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 697.68 g/mol, XLogP of 5.41, 9 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]phenyl]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69299160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).