3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide

C31H31F3N4O3 — CID 177372787

IUPAC3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(/C=C/c2cc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C31H31F3N4O3/c1-19-4-5-21(16-20(19)6-7-22-18-36-29-25(10-13-35-29)28(22)40-3)30(39)37-23-8-9-27(26(17-23)31(32,33)34)41-24-11-14-38(2)15-12-24/h4-10,13,16-18,24H,11-12,14-15H2,1-3H3,(H,35,36)(H,37,39)/b7-6+
InChIKeyBXNTUCKXFWOYEG-VOTSOKGWSA-N
MW564.61 g/mol
LogP6.79
Rot. Bonds7

About 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide

3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide (PubChem CID 177372787) has the molecular formula C31H31F3N4O3 and a molecular weight of 564.61 g/mol. Its IUPAC name is 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
PubChem CID177372787
Molecular FormulaC31H31F3N4O3
Molecular Weight564.61 g/mol
Exact Mass564.23
IUPAC Name3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(/C=C/c2cc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12
InChIInChI=1S/C31H31F3N4O3/c1-19-4-5-21(16-20(19)6-7-22-18-36-29-25(10-13-35-29)28(22)40-3)30(39)37-23-8-9-27(26(17-23)31(32,33)34)41-24-11-14-38(2)15-12-24/h4-10,13,16-18,24H,11-12,14-15H2,1-3H3,(H,35,36)(H,37,39)/b7-6+
InChIKeyBXNTUCKXFWOYEG-VOTSOKGWSA-N
XLogP6.79
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.61
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide (CID 177372787) is 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide is COc1c(/C=C/c2cc(C(=O)Nc3ccc(OC4CCN(C)CC4)c(C(F)(F)F)c3)ccc2C)cnc2[nH]ccc12.
What is the InChIKey of 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BXNTUCKXFWOYEG-VOTSOKGWSA-N. The full InChI is InChI=1S/C31H31F3N4O3/c1-19-4-5-21(16-20(19)6-7-22-18-36-29-25(10-13-35-29)28(22)40-3)30(39)37-23-8-9-27(26(17-23)31(32,33)34)41-24-11-14-38(2)15-12-24/h4-10,13,16-18,24H,11-12,14-15H2,1-3H3,(H,35,36)(H,37,39)/b7-6+.
What are the key properties of 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide?
3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 564.61 g/mol, XLogP of 6.79, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-(4-methoxy-1H-pyrrolo[2,3-b]pyridin-5-yl)ethenyl]-4-methyl-N-[4-(1-methylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 177372787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).