3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

C53H53F7N10O5 — CID 145050988

IUPAC3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4ccc(F)c(C#N)c4)c(C(F)(F)F)c23)CC1.COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C27H28F3N5O3.C26H25F4N5O2/c1-15(2)26(37)35-9-7-16(8-10-35)19-14-34(3)24-22(19)23(27(28,29)30)20(13-32-24)33-25(36)17-5-6-21(38-4)18(11-17)12-31;1-14(2)25(37)35-8-6-15(7-9-35)18-13-34(3)23-21(18)22(26(28,29)30)20(12-32-23)33-24(36)16-4-5-19(27)17(10-16)11-31/h5-6,11,13-16H,7-10H2,1-4H3,(H,33,36);4-5,10,12-15H,6-9H2,1-3H3,(H,33,36)
InChIKeyFBHXJGPZBFSEOQ-UHFFFAOYSA-N
MW1043.06 g/mol
LogP10.30
Rot. Bonds9

About 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide

3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 145050988) has the molecular formula C53H53F7N10O5 and a molecular weight of 1043.06 g/mol. Its IUPAC name is 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.

Molecular Properties

Compound Name3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID145050988
Molecular FormulaC53H53F7N10O5
Molecular Weight1043.06 g/mol
Exact Mass1042.41
IUPAC Name3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4ccc(F)c(C#N)c4)c(C(F)(F)F)c23)CC1.COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)cc1C#N
InChIInChI=1S/C27H28F3N5O3.C26H25F4N5O2/c1-15(2)26(37)35-9-7-16(8-10-35)19-14-34(3)24-22(19)23(27(28,29)30)20(13-32-24)33-25(36)17-5-6-21(38-4)18(11-17)12-31;1-14(2)25(37)35-8-6-15(7-9-35)18-13-34(3)23-21(18)22(26(28,29)30)20(12-32-23)33-24(36)16-4-5-19(27)17(10-16)11-31/h5-6,11,13-16H,7-10H2,1-4H3,(H,33,36);4-5,10,12-15H,6-9H2,1-3H3,(H,33,36)
InChIKeyFBHXJGPZBFSEOQ-UHFFFAOYSA-N
XLogP10.30
TPSA191.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.06
LogP ≤ 510.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-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

Related Compounds

US9670201, 110 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1,4-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977846
US9670201, 30 (R)-3-cyano-4-methoxy-N-(1-methyl-4-(trifluoromethyl)-3-(1-(2,3,3-trimethylbutanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977579
US9670201, 44 (R)-3-cyano-N-(1,4-dimethyl-3-(1-(3,3,3-trifluoro-2-methylpropanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977596
US9670201, 94 3-cyano-N-(1,4-dimethyl-3-((2S,4R)-2-methyl-1-((R)-3,3,3-trifluoro-2-methylpropanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977628
US9670201, 31 (S)-3-cyano-4-methoxy-N-(1-methyl-4-(trifluoromethyl)-3-(1-(2,3,3-trimethylbutanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)benzamide
CID 118977641
3-cyano-N-(3-(1-(cyclopentanecarbonyl)piperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide
CID 118977671
US9670201, 6 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977677
US10227346, Example 78
CID 118977682
US9670201, 93 3-cyano-N-(1,4-dimethyl-3-((2S,4R)-2-methyl-1-((S)-3,3,3-trifluoro-2-methylpropanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977697
US9670201, 45 (S)-3-cyano-N-(1,4-dimethyl-3-(1-(3,3,3-trifluoro-2-methylpropanoyl)piperidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977740
US9670201, 8 3-cyano-N-(3-(1-isobutyrylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-methoxybenzamide
CID 118977826
US9670201, 67 (R)-3-cyano-N-(3-(1-isobutyryl-2,2-dimethylpiperidin-4-yl)-1-methyl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl)-4-methoxybenzamide
CID 118977827

Frequently Asked Questions

What is the IUPAC name of 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The IUPAC name of 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 145050988) is 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide.
What is the SMILES notation for 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The canonical SMILES for 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is CC(C)C(=O)N1CCC(c2cn(C)c3ncc(NC(=O)c4ccc(F)c(C#N)c4)c(C(F)(F)F)c23)CC1.COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)cc1C#N.
What is the InChIKey of 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
The InChIKey is FBHXJGPZBFSEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O3.C26H25F4N5O2/c1-15(2)26(37)35-9-7-16(8-10-35)19-14-34(3)24-22(19)23(27(28,29)30)20(13-32-24)33-25(36)17-5-6-21(38-4)18(11-17)12-31;1-14(2)25(37)35-8-6-15(7-9-35)18-13-34(3)23-21(18)22(26(28,29)30)20(12-32-23)33-24(36)16-4-5-19(27)17(10-16)11-31/h5-6,11,13-16H,7-10H2,1-4H3,(H,33,36);4-5,10,12-15H,6-9H2,1-3H3,(H,33,36).
What are the key properties of 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide has a molecular weight of 1043.06 g/mol, XLogP of 10.30, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-4-fluoro-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;3-cyano-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is sourced from PubChem (CID 145050988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).