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

C37H36F6N6O2 — CID 18687546

IUPAC[2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)C3)nc3cccnc32)o1
InChIInChI=1S/C37H36F6N6O2/c1-23-9-10-31(51-23)22-49-33-32(8-5-13-44-33)46-35(49)45-28-11-14-47(21-28)29-12-15-48(30(20-29)16-24-6-3-2-4-7-24)34(50)25-17-26(36(38,39)40)19-27(18-25)37(41,42)43/h2-10,13,17-19,28-30H,11-12,14-16,20-22H2,1H3,(H,45,46)
InChIKeyBJVUFMQJUCCQLX-UHFFFAOYSA-N
MW710.72 g/mol
LogP7.82
Rot. Bonds8

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

[2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (PubChem CID 18687546) has the molecular formula C37H36F6N6O2 and a molecular weight of 710.72 g/mol. Its IUPAC name is [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
PubChem CID18687546
Molecular FormulaC37H36F6N6O2
Molecular Weight710.72 g/mol
Exact Mass710.28
IUPAC Name[2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone
SMILESCc1ccc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)C3)nc3cccnc32)o1
InChIInChI=1S/C37H36F6N6O2/c1-23-9-10-31(51-23)22-49-33-32(8-5-13-44-33)46-35(49)45-28-11-14-47(21-28)29-12-15-48(30(20-29)16-24-6-3-2-4-7-24)34(50)25-17-26(36(38,39)40)19-27(18-25)37(41,42)43/h2-10,13,17-19,28-30H,11-12,14-16,20-22H2,1H3,(H,45,46)
InChIKeyBJVUFMQJUCCQLX-UHFFFAOYSA-N
XLogP7.82
TPSA79.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-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-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The IUPAC name of [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone (CID 18687546) is [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is Cc1ccc(Cn2c(NC3CCN(C4CCN(C(=O)c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C(Cc5ccccc5)C4)C3)nc3cccnc32)o1.
What is the InChIKey of [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
The InChIKey is BJVUFMQJUCCQLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36F6N6O2/c1-23-9-10-31(51-23)22-49-33-32(8-5-13-44-33)46-35(49)45-28-11-14-47(21-28)29-12-15-48(30(20-29)16-24-6-3-2-4-7-24)34(50)25-17-26(36(38,39)40)19-27(18-25)37(41,42)43/h2-10,13,17-19,28-30H,11-12,14-16,20-22H2,1H3,(H,45,46).
What are the key properties of [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone?
[2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone has a molecular weight of 710.72 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-benzyl-4-[3-[[3-[(5-methylfuran-2-yl)methyl]imidazo[4,5-b]pyridin-2-yl]amino]pyrrolidin-1-yl]piperidin-1-yl]-[3,5-bis(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 18687546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).