4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

C26H23F3N4O — CID 170172203

IUPAC4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CCN(c2ccnc3[nH]ccc23)C1
InChIInChI=1S/C26H23F3N4O/c1-16-5-6-17(25(34)32-20-4-2-3-19(14-20)26(27,28)29)13-22(16)18-9-12-33(15-18)23-8-11-31-24-21(23)7-10-30-24/h2-8,10-11,13-14,18H,9,12,15H2,1H3,(H,30,31)(H,32,34)
InChIKeyOWRPCKSLYVXUJS-UHFFFAOYSA-N
MW464.49 g/mol
LogP6.14
Rot. Bonds4

About 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide

4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 170172203) has the molecular formula C26H23F3N4O and a molecular weight of 464.49 g/mol. Its IUPAC name is 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID170172203
Molecular FormulaC26H23F3N4O
Molecular Weight464.49 g/mol
Exact Mass464.18
IUPAC Name4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CCN(c2ccnc3[nH]ccc23)C1
InChIInChI=1S/C26H23F3N4O/c1-16-5-6-17(25(34)32-20-4-2-3-19(14-20)26(27,28)29)13-22(16)18-9-12-33(15-18)23-8-11-31-24-21(23)7-10-30-24/h2-8,10-11,13-14,18H,9,12,15H2,1H3,(H,30,31)(H,32,34)
InChIKeyOWRPCKSLYVXUJS-UHFFFAOYSA-N
XLogP6.14
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.49
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-3-[(3S)-1-(5-morpholin-4-yl-3-pyridinyl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170256408
N-methyl-3-[3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]pyridine-4-carboxamide
CID 174176081
4-methyl-3-[(3S)-1-pyrimidin-5-ylpyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176066
4-methyl-3-[(3S)-1-[3-(methylamino)pyrazin-2-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176009
4-methyl-3-(1-pyridin-3-ylaziridin-2-yl)-N-[3-(trifluoromethyl)phenyl]benzamide
CID 170156523
4-chloro-N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155137949
3-[1-[5-(difluoromethyl)-3-pyridinyl]pyrrolidin-3-yl]-4-methyl-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174175974
N-methyl-4-[(3S)-3-[2-methyl-5-[[5-(trifluoromethyl)-3-pyridinyl]carbamoyl]phenyl]pyrrolidin-1-yl]thieno[3,2-d]pyrimidine-6-carboxamide
CID 174176061
2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]benzoic acid
CID 24823425
1-N-cyclopropyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-dicarboxamide
CID 109043396
4-(4-methylpiperazin-1-yl)-3-[(6-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 146621459
4-methyl-3-[(3S)-1-[6-(4-methylpiperazin-1-yl)imidazo[1,2-a]pyridin-3-yl]pyrrolidin-3-yl]-N-[5-(trifluoromethyl)-3-pyridinyl]benzamide
CID 174176118

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide (CID 170172203) is 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1C1CCN(c2ccnc3[nH]ccc23)C1.
What is the InChIKey of 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is OWRPCKSLYVXUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N4O/c1-16-5-6-17(25(34)32-20-4-2-3-19(14-20)26(27,28)29)13-22(16)18-9-12-33(15-18)23-8-11-31-24-21(23)7-10-30-24/h2-8,10-11,13-14,18H,9,12,15H2,1H3,(H,30,31)(H,32,34).
What are the key properties of 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide?
4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 464.49 g/mol, XLogP of 6.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[1-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrrolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 170172203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).