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

C33H36F3N5O3 — CID 58564664

IUPAC4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOCc1cc2cc(CC(=O)c3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H36F3N5O3/c1-20-5-8-25(15-28(20)30(42)12-21-11-24-13-26(19-44-4)38-31(24)37-16-21)39-32(43)22-6-7-23(29(14-22)33(34,35)36)17-41-10-9-27(18-41)40(2)3/h5-8,11,13-16,27H,9-10,12,17-19H2,1-4H3,(H,37,38)(H,39,43)
InChIKeyHQHAFRABRKKAFF-UHFFFAOYSA-N
MW607.68 g/mol
LogP5.85
Rot. Bonds10

About 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 58564664) has the molecular formula C33H36F3N5O3 and a molecular weight of 607.68 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]acetyl]-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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
PubChem CID58564664
Molecular FormulaC33H36F3N5O3
Molecular Weight607.68 g/mol
Exact Mass607.28
IUPAC Name4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
SMILESCOCc1cc2cc(CC(=O)c3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H36F3N5O3/c1-20-5-8-25(15-28(20)30(42)12-21-11-24-13-26(19-44-4)38-31(24)37-16-21)39-32(43)22-6-7-23(29(14-22)33(34,35)36)17-41-10-9-27(18-41)40(2)3/h5-8,11,13-16,27H,9-10,12,17-19H2,1-4H3,(H,37,38)(H,39,43)
InChIKeyHQHAFRABRKKAFF-UHFFFAOYSA-N
XLogP5.85
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.68
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-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]acetyl]-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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 58564664) is 4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]acetyl]-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]acetyl]-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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is COCc1cc2cc(CC(=O)c3cc(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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?
The InChIKey is HQHAFRABRKKAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F3N5O3/c1-20-5-8-25(15-28(20)30(42)12-21-11-24-13-26(19-44-4)38-31(24)37-16-21)39-32(43)22-6-7-23(29(14-22)33(34,35)36)17-41-10-9-27(18-41)40(2)3/h5-8,11,13-16,27H,9-10,12,17-19H2,1-4H3,(H,37,38)(H,39,43).
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]acetyl]-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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 607.68 g/mol, XLogP of 5.85, 10 rotatable bonds, 2 hydrogen bond donors, and 6 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]acetyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58564664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).