4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C33H38F3N5O2 — CID 58564611

IUPAC4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOCc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H38F3N5O2/c1-21-5-10-27(14-23(21)7-6-22-13-26-15-28(20-43-4)38-31(26)37-17-22)39-32(42)24-8-9-25(30(16-24)33(34,35)36)18-41-12-11-29(19-41)40(2)3/h5,8-10,13-17,29H,6-7,11-12,18-20H2,1-4H3,(H,37,38)(H,39,42)
InChIKeyQVFMNIMBBBQUMP-UHFFFAOYSA-N
MW593.69 g/mol
LogP6.21
Rot. Bonds10

About 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58564611) has the molecular formula C33H38F3N5O2 and a molecular weight of 593.69 g/mol. Its IUPAC name is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58564611
Molecular FormulaC33H38F3N5O2
Molecular Weight593.69 g/mol
Exact Mass593.30
IUPAC Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOCc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H38F3N5O2/c1-21-5-10-27(14-23(21)7-6-22-13-26-15-28(20-43-4)38-31(26)37-17-22)39-32(42)24-8-9-25(30(16-24)33(34,35)36)18-41-12-11-29(19-41)40(2)3/h5,8-10,13-17,29H,6-7,11-12,18-20H2,1-4H3,(H,37,38)(H,39,42)
InChIKeyQVFMNIMBBBQUMP-UHFFFAOYSA-N
XLogP6.21
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.69
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)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 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The IUPAC name of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58564611) is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COCc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1.
What is the InChIKey of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is QVFMNIMBBBQUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O2/c1-21-5-10-27(14-23(21)7-6-22-13-26-15-28(20-43-4)38-31(26)37-17-22)39-32(42)24-8-9-25(30(16-24)33(34,35)36)18-41-12-11-29(19-41)40(2)3/h5,8-10,13-17,29H,6-7,11-12,18-20H2,1-4H3,(H,37,38)(H,39,42).
What are the key properties of 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.69 g/mol, XLogP of 6.21, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58564611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).