[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate

C32H32F3N9O6 — CID 87772135

IUPAC[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)Nc4cccc(OC)c4)c3)ncc(OCC3CCNCC3)c21
InChIInChI=1S/C32H32F3N9O6/c1-3-43-27-23(48-17-18-10-12-37-13-11-18)16-38-24(25(27)40-29(43)26-28(36)42-50-41-26)19-6-4-8-21(14-19)44(49-30(45)32(33,34)35)31(46)39-20-7-5-9-22(15-20)47-2/h4-9,14-16,18,37H,3,10-13,17H2,1-2H3,(H2,36,42)(H,39,46)
InChIKeyLLPQVUADJOGAQZ-UHFFFAOYSA-N
MW695.66 g/mol
LogP5.20
Rot. Bonds9

About [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate

[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate (PubChem CID 87772135) has the molecular formula C32H32F3N9O6 and a molecular weight of 695.66 g/mol. Its IUPAC name is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate
PubChem CID87772135
Molecular FormulaC32H32F3N9O6
Molecular Weight695.66 g/mol
Exact Mass695.24
IUPAC Name[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate
SMILESCCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)Nc4cccc(OC)c4)c3)ncc(OCC3CCNCC3)c21
InChIInChI=1S/C32H32F3N9O6/c1-3-43-27-23(48-17-18-10-12-37-13-11-18)16-38-24(25(27)40-29(43)26-28(36)42-50-41-26)19-6-4-8-21(14-19)44(49-30(45)32(33,34)35)31(46)39-20-7-5-9-22(15-20)47-2/h4-9,14-16,18,37H,3,10-13,17H2,1-2H3,(H2,36,42)(H,39,46)
InChIKeyLLPQVUADJOGAQZ-UHFFFAOYSA-N
XLogP5.20
TPSA184.78 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.66
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?
The IUPAC name of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate (CID 87772135) is [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?
The canonical SMILES for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate is CCn1c(-c2nonc2N)nc2c(-c3cccc(N(OC(=O)C(F)(F)F)C(=O)Nc4cccc(OC)c4)c3)ncc(OCC3CCNCC3)c21.
What is the InChIKey of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?
The InChIKey is LLPQVUADJOGAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N9O6/c1-3-43-27-23(48-17-18-10-12-37-13-11-18)16-38-24(25(27)40-29(43)26-28(36)42-50-41-26)19-6-4-8-21(14-19)44(49-30(45)32(33,34)35)31(46)39-20-7-5-9-22(15-20)47-2/h4-9,14-16,18,37H,3,10-13,17H2,1-2H3,(H2,36,42)(H,39,46).
What are the key properties of [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate?
[3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate has a molecular weight of 695.66 g/mol, XLogP of 5.20, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-7-(piperidin-4-ylmethoxy)imidazo[4,5-c]pyridin-4-yl]-N-[(3-methoxyphenyl)carbamoyl]anilino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87772135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).