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

C63H66F6N10O4 — CID 160663882

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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCOCc1cc2cc(CCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.COCc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H38F3N5O2.C30H28F3N5O2/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;1-18-4-7-25(10-21(18)6-5-20-8-22-11-26(16-40-3)36-28(22)34-14-20)37-29(39)23-9-24(30(31,32)33)13-27(12-23)38-15-19(2)35-17-38/h5,8-10,13-17,29H,6-7,11-12,18-20H2,1-4H3,(H,37,38)(H,39,42);4,7-15,17H,5-6,16H2,1-3H3,(H,34,36)(H,37,39)
InChIKeyRMAODCKWIHSLOY-UHFFFAOYSA-N
MW1141.27 g/mol
LogP12.78
Rot. Bonds18

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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (PubChem CID 160663882) has the molecular formula C63H66F6N10O4 and a molecular weight of 1141.27 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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
PubChem CID160663882
Molecular FormulaC63H66F6N10O4
Molecular Weight1141.27 g/mol
Exact Mass1140.52
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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide
SMILESCOCc1cc2cc(CCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.COCc1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
InChIInChI=1S/C33H38F3N5O2.C30H28F3N5O2/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;1-18-4-7-25(10-21(18)6-5-20-8-22-11-26(16-40-3)36-28(22)34-14-20)37-29(39)23-9-24(30(31,32)33)13-27(12-23)38-15-19(2)35-17-38/h5,8-10,13-17,29H,6-7,11-12,18-20H2,1-4H3,(H,37,38)(H,39,42);4,7-15,17H,5-6,16H2,1-3H3,(H,34,36)(H,37,39)
InChIKeyRMAODCKWIHSLOY-UHFFFAOYSA-N
XLogP12.78
TPSA158.32 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001141.27
LogP ≤ 512.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide with MolForge

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Related Compounds

5-[[[2-methyl-5-[[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methyl]amino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylicacid,methylester
CID 68796885
Methyl 5-[2-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylphenyl]ethyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 58564713
Methyl 5-[5-(4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzamido)-2-methylbenzamido]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 68799169
methyl 5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 89891769
Azaindole derivative 2
CID 76903081
methyl 5-(5-(4-((4-methylpiperazin-1-yl)methyl)benzamido)-2-methyl-benzylamino)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 68796684
methyl 5-(5-(4-((4-methylpiperazin-1-yl)methyl)benzamido)-2-methylbenzamido)-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 70866057
methyl 5-[[5-[[3-(dimethylamino)-5-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76901181
methyl 5-[[2-methyl-5-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903078
methyl 5-[[2-methyl-5-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903274
methyl 5-[[2-methyl-5-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903457
methyl 5-[(E)-2-[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]ethenyl]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 118558254

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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide (CID 160663882) 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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is COCc1cc2cc(CCc3cc(NC(=O)c4cc(-n5cnc(C)c5)cc(C(F)(F)F)c4)ccc3C)cnc2[nH]1.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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide?
The InChIKey is RMAODCKWIHSLOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O2.C30H28F3N5O2/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;1-18-4-7-25(10-21(18)6-5-20-8-22-11-26(16-40-3)36-28(22)34-14-20)37-29(39)23-9-24(30(31,32)33)13-27(12-23)38-15-19(2)35-17-38/h5,8-10,13-17,29H,6-7,11-12,18-20H2,1-4H3,(H,37,38)(H,39,42);4,7-15,17H,5-6,16H2,1-3H3,(H,34,36)(H,37,39).
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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide has a molecular weight of 1141.27 g/mol, XLogP of 12.78, 18 rotatable bonds, 4 hydrogen bond donors, and 10 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;N-[3-[2-[2-(methoxymethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 160663882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).