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

C26H28ClF3N4O3 — CID 118977814

IUPAC3-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C26H28ClF3N4O3/c1-14(2)25(36)34-9-7-15(8-10-34)17-13-33(3)23-21(17)22(26(28,29)30)19(12-31-23)32-24(35)16-5-6-20(37-4)18(27)11-16/h5-6,11-15H,7-10H2,1-4H3,(H,32,35)
InChIKeyUIXAENCKBYUEHK-UHFFFAOYSA-N
MW536.98 g/mol
LogP5.87
Rot. Bonds5

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

3-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (PubChem CID 118977814) has the molecular formula C26H28ClF3N4O3 and a molecular weight of 536.98 g/mol. Its IUPAC name is 3-chloro-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-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
PubChem CID118977814
Molecular FormulaC26H28ClF3N4O3
Molecular Weight536.98 g/mol
Exact Mass536.18
IUPAC Name3-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
SMILESCOc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)cc1Cl
InChIInChI=1S/C26H28ClF3N4O3/c1-14(2)25(36)34-9-7-15(8-10-34)17-13-33(3)23-21(17)22(26(28,29)30)19(12-31-23)32-24(35)16-5-6-20(37-4)18(27)11-16/h5-6,11-15H,7-10H2,1-4H3,(H,32,35)
InChIKeyUIXAENCKBYUEHK-UHFFFAOYSA-N
XLogP5.87
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.98
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-cyano-N-[1-[4-[4-[5-[(3-cyano-4-fluorobenzoyl)amino]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]piperidin-1-yl]-3-methyl-4-oxobutyl]-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-methoxybenzamide
CID 147854179
3-cyano-N-[1-methyl-4-(trifluoromethyl)-3-[1-[(2S)-2,3,3-trimethylbutanoyl]piperidin-4-yl]pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977830
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]-4-fluorobenzamide
CID 118977701
3-cyano-N-[1-methyl-3-[1-(2-methylcyclopentanecarbonyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118981760
3-cyano-N-[1-methyl-3-[1-[(2S)-thiolane-2-carbonyl]piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977809
3-cyano-N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-4-(1,1-difluoroethyl)-1-methylpyrrolo[2,3-b]pyridin-5-yl]-4-methylbenzamide
CID 163843363
3-chloro-N-[3-[(4R)-2,2-dimethyl-1-(2-methylpropanoyl)piperidin-4-yl]-1,4-dimethylpyrrolo[2,3-b]pyridin-5-yl]-5-methoxybenzamide
CID 118977638
3-cyano-N-[3-[(3R,4R)-1-(cyclopentanecarbonyl)-3-methylpiperidin-4-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide;molecular hydrogen
CID 145051007
3-chloro-4-methoxy-N-[2-(trifluoromethyl)phenyl]benzamide
CID 886628
3-cyano-N-[3-[(5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 130340376
3-cyano-N-[3-[(1S,5R)-3-(cyclopentanecarbonyl)-3-azabicyclo[3.2.1]octan-8-yl]-1-methyl-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide
CID 118977639
3-chloro-4-methoxy-N-(2-sulfanylphenyl)benzamide
CID 23968766

Frequently Asked Questions

What is the IUPAC name of 3-chloro-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-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide (CID 118977814) is 3-chloro-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-chloro-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-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide is COc1ccc(C(=O)Nc2cnc3c(c(C4CCN(C(=O)C(C)C)CC4)cn3C)c2C(F)(F)F)cc1Cl.
What is the InChIKey of 3-chloro-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 UIXAENCKBYUEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N4O3/c1-14(2)25(36)34-9-7-15(8-10-34)17-13-33(3)23-21(17)22(26(28,29)30)19(12-31-23)32-24(35)16-5-6-20(37-4)18(27)11-16/h5-6,11-15H,7-10H2,1-4H3,(H,32,35).
What are the key properties of 3-chloro-4-methoxy-N-[1-methyl-3-[1-(2-methylpropanoyl)piperidin-4-yl]-4-(trifluoromethyl)pyrrolo[2,3-b]pyridin-5-yl]benzamide?
3-chloro-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 536.98 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-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 118977814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).