6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H26F3N5O3 — CID 172528628

IUPAC6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESNCc1ccc2cc(C(=O)O)n(Cc3cc(NC(=O)N4CCCCC4C(F)(F)F)cc4ccccc34)c2n1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)23-7-3-4-10-34(23)26(38)33-20-11-16-5-1-2-6-21(16)18(12-20)15-35-22(25(36)37)13-17-8-9-19(14-31)32-24(17)35/h1-2,5-6,8-9,11-13,23H,3-4,7,10,14-15,31H2,(H,33,38)(H,36,37)
InChIKeyPCKLQVZEQHMZIU-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.34
Rot. Bonds5

About 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 172528628) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID172528628
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
SMILESNCc1ccc2cc(C(=O)O)n(Cc3cc(NC(=O)N4CCCCC4C(F)(F)F)cc4ccccc34)c2n1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)23-7-3-4-10-34(23)26(38)33-20-11-16-5-1-2-6-21(16)18(12-20)15-35-22(25(36)37)13-17-8-9-19(14-31)32-24(17)35/h1-2,5-6,8-9,11-13,23H,3-4,7,10,14-15,31H2,(H,33,38)(H,36,37)
InChIKeyPCKLQVZEQHMZIU-UHFFFAOYSA-N
XLogP5.34
TPSA113.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.53
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The IUPAC name of 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 172528628) is 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The canonical SMILES for 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is NCc1ccc2cc(C(=O)O)n(Cc3cc(NC(=O)N4CCCCC4C(F)(F)F)cc4ccccc34)c2n1.
What is the InChIKey of 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is PCKLQVZEQHMZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c28-27(29,30)23-7-3-4-10-34(23)26(38)33-20-11-16-5-1-2-6-21(16)18(12-20)15-35-22(25(36)37)13-17-8-9-19(14-31)32-24(17)35/h1-2,5-6,8-9,11-13,23H,3-4,7,10,14-15,31H2,(H,33,38)(H,36,37).
What are the key properties of 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid has a molecular weight of 525.53 g/mol, XLogP of 5.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-1-[[3-[[2-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172528628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).