N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

C45H51F2N7O3 — CID 153397455

IUPACN-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1cc(-c2c[nH]c3nccc(OCC4(C)CCNC(CN(C)C(=O)c5ccc(-c6c[nH]c7nccc(OCC8(C)CCNCC8)c67)cc5)C4)c23)ccc1C(F)F
InChIInChI=1S/C45H51F2N7O3/c1-28-21-31(9-10-33(28)40(46)47)35-24-53-42-39(35)37(12-17-51-42)57-27-45(3)15-20-49-32(22-45)25-54(4)43(55)30-7-5-29(6-8-30)34-23-52-41-38(34)36(11-16-50-41)56-26-44(2)13-18-48-19-14-44/h5-12,16-17,21,23-24,32,40,48-49H,13-15,18-20,22,25-27H2,1-4H3,(H,50,52)(H,51,53)
InChIKeyQWVIBCBGURUBQI-UHFFFAOYSA-N
MW775.95 g/mol
LogP8.70
Rot. Bonds12

About N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide

N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (PubChem CID 153397455) has the molecular formula C45H51F2N7O3 and a molecular weight of 775.95 g/mol. Its IUPAC name is N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.

Molecular Properties

Compound NameN-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
PubChem CID153397455
Molecular FormulaC45H51F2N7O3
Molecular Weight775.95 g/mol
Exact Mass775.40
IUPAC NameN-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
SMILESCc1cc(-c2c[nH]c3nccc(OCC4(C)CCNC(CN(C)C(=O)c5ccc(-c6c[nH]c7nccc(OCC8(C)CCNCC8)c67)cc5)C4)c23)ccc1C(F)F
InChIInChI=1S/C45H51F2N7O3/c1-28-21-31(9-10-33(28)40(46)47)35-24-53-42-39(35)37(12-17-51-42)57-27-45(3)15-20-49-32(22-45)25-54(4)43(55)30-7-5-29(6-8-30)34-23-52-41-38(34)36(11-16-50-41)56-26-44(2)13-18-48-19-14-44/h5-12,16-17,21,23-24,32,40,48-49H,13-15,18-20,22,25-27H2,1-4H3,(H,50,52)(H,51,53)
InChIKeyQWVIBCBGURUBQI-UHFFFAOYSA-N
XLogP8.70
TPSA120.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.95
LogP ≤ 58.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]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 N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The IUPAC name of N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide (CID 153397455) is N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide.
What is the SMILES notation for N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The canonical SMILES for N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is Cc1cc(-c2c[nH]c3nccc(OCC4(C)CCNC(CN(C)C(=O)c5ccc(-c6c[nH]c7nccc(OCC8(C)CCNCC8)c67)cc5)C4)c23)ccc1C(F)F.
What is the InChIKey of N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
The InChIKey is QWVIBCBGURUBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F2N7O3/c1-28-21-31(9-10-33(28)40(46)47)35-24-53-42-39(35)37(12-17-51-42)57-27-45(3)15-20-49-32(22-45)25-54(4)43(55)30-7-5-29(6-8-30)34-23-52-41-38(34)36(11-16-50-41)56-26-44(2)13-18-48-19-14-44/h5-12,16-17,21,23-24,32,40,48-49H,13-15,18-20,22,25-27H2,1-4H3,(H,50,52)(H,51,53).
What are the key properties of N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide?
N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide has a molecular weight of 775.95 g/mol, XLogP of 8.70, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-[4-(difluoromethyl)-3-methylphenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]oxymethyl]-4-methylpiperidin-2-yl]methyl]-N-methyl-4-[4-[(4-methylpiperidin-4-yl)methoxy]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide is sourced from PubChem (CID 153397455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).