6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

C27H26F3N5O3 — CID 172528536

IUPAC6-(aminomethyl)-1-[[3-[[4-(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)N4CCC(C(F)(F)F)CC4)cc4ccccc34)c2n1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)19-7-9-34(10-8-19)26(38)33-21-11-16-3-1-2-4-22(16)18(12-21)15-35-23(25(36)37)13-17-5-6-20(14-31)32-24(17)35/h1-6,11-13,19H,7-10,14-15,31H2,(H,33,38)(H,36,37)
InChIKeyBASHOOZBPGLQMW-UHFFFAOYSA-N
MW525.53 g/mol
LogP5.20
Rot. Bonds5

About 6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid

6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (PubChem CID 172528536) has the molecular formula C27H26F3N5O3 and a molecular weight of 525.53 g/mol. Its IUPAC name is 6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
PubChem CID172528536
Molecular FormulaC27H26F3N5O3
Molecular Weight525.53 g/mol
Exact Mass525.20
IUPAC Name6-(aminomethyl)-1-[[3-[[4-(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)N4CCC(C(F)(F)F)CC4)cc4ccccc34)c2n1
InChIInChI=1S/C27H26F3N5O3/c28-27(29,30)19-7-9-34(10-8-19)26(38)33-21-11-16-3-1-2-4-22(16)18(12-21)15-35-23(25(36)37)13-17-5-6-20(14-31)32-24(17)35/h1-6,11-13,19H,7-10,14-15,31H2,(H,33,38)(H,36,37)
InChIKeyBASHOOZBPGLQMW-UHFFFAOYSA-N
XLogP5.20
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 ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-Cyclohexyl-1-[2-(dimethylamino)-2-oxo-ethyl]-2-phenyl-pyrrolo[2,3-b]pyridine-6-carboxylic acid
CID 16072895
Azaindole derivative 2
CID 76903081
US9796708, Example 338
CID 90419661
5-[[5-[[4-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 68756947
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-[[4-methyl-3-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
CID 76903457
5-[[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269526
5-[[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]phenyl]methylamino]-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269528
5-{2-methyl-5-[4-(4-methyl-piperazin-1-ylmethyl)-3-trifluoromethyl-benzoylamino]-benzylamino}-1H-pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 90269487
2-[2-[[(1S)-1-carbamoyl-2-methyl-propyl]carbamoyl]-6-quinolyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 5276129
3-[(2-amino-4-pyridyl)methyl]-1-(2-oxo-1H-pyridin-3-yl)benzo[e]indole-2-carboxylic acid
CID 25109020

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-1-[[3-[[4-(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-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid (CID 172528536) is 6-(aminomethyl)-1-[[3-[[4-(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-[[4-(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-[[4-(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)N4CCC(C(F)(F)F)CC4)cc4ccccc34)c2n1.
What is the InChIKey of 6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
The InChIKey is BASHOOZBPGLQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3/c28-27(29,30)19-7-9-34(10-8-19)26(38)33-21-11-16-3-1-2-4-22(16)18(12-21)15-35-23(25(36)37)13-17-5-6-20(14-31)32-24(17)35/h1-6,11-13,19H,7-10,14-15,31H2,(H,33,38)(H,36,37).
What are the key properties of 6-(aminomethyl)-1-[[3-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid?
6-(aminomethyl)-1-[[3-[[4-(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 5.20, 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-[[4-(trifluoromethyl)piperidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid is sourced from PubChem (CID 172528536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).