[2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

C37H36F6N6O2 — CID 18687537

IUPAC[2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(-n2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)nc3cccnc32)o1
InChIInChI=1S/C37H36F6N6O2/c1-23-9-10-32(51-23)49-33-31(8-5-14-44-33)46-35(49)45-28-11-15-47(16-12-28)29-13-17-48(30(22-29)18-24-6-3-2-4-7-24)34(50)25-19-26(36(38,39)40)21-27(20-25)37(41,42)43/h2-10,14,19-21,28-30H,11-13,15-18,22H2,1H3,(H,45,46)
InChIKeyWMUVBCTYBHCYJM-UHFFFAOYSA-N
MW710.72 g/mol
LogP8.15
Rot. Bonds7

About [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone

[2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 18687537) has the molecular formula C37H36F6N6O2 and a molecular weight of 710.72 g/mol. Its IUPAC name is [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID18687537
Molecular FormulaC37H36F6N6O2
Molecular Weight710.72 g/mol
Exact Mass710.28
IUPAC Name[2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(-n2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)nc3cccnc32)o1
InChIInChI=1S/C37H36F6N6O2/c1-23-9-10-32(51-23)49-33-31(8-5-14-44-33)46-35(49)45-28-11-15-47(16-12-28)29-13-17-48(30(22-29)18-24-6-3-2-4-7-24)34(50)25-19-26(36(38,39)40)21-27(20-25)37(41,42)43/h2-10,14,19-21,28-30H,11-13,15-18,22H2,1H3,(H,45,46)
InChIKeyWMUVBCTYBHCYJM-UHFFFAOYSA-N
XLogP8.15
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 58.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 18687537) is [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1ccc(-n2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)CC3)nc3cccnc32)o1.
What is the InChIKey of [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is WMUVBCTYBHCYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6N6O2/c1-23-9-10-32(51-23)49-33-31(8-5-14-44-33)46-35(49)45-28-11-15-47(16-12-28)29-13-17-48(30(22-29)18-24-6-3-2-4-7-24)34(50)25-19-26(36(38,39)40)21-27(20-25)37(41,42)43/h2-10,14,19-21,28-30H,11-13,15-18,22H2,1H3,(H,45,46).
What are the key properties of [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 710.72 g/mol, XLogP of 8.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[4-[[3-(5-methylfuran-2-yl)imidazo[4,5-b]pyridin-2-yl]amino]piperidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18687537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).