6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid

C24H27F3N6O5 — CID 157278584

IUPAC6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid
SMILESC.NC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O3.C2HF3O2.CH4/c22-19(28)16-10-25-20-15(5-6-23-20)18(16)26-12-7-13-2-3-14(8-12)27(13)17-4-1-11(9-24-17)21(29)30;3-2(4,5)1(6)7;/h1,4-6,9-10,12-14H,2-3,7-8H2,(H2,22,28)(H,29,30)(H2,23,25,26);(H,6,7);1H4/t12?,13-,14+;;
InChIKeySYEVCISKELEDTB-LCAGCARQSA-N
MW536.51 g/mol
LogP3.64
Rot. Bonds5

About 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid

6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid (PubChem CID 157278584) has the molecular formula C24H27F3N6O5 and a molecular weight of 536.51 g/mol. Its IUPAC name is 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid
PubChem CID157278584
Molecular FormulaC24H27F3N6O5
Molecular Weight536.51 g/mol
Exact Mass536.20
IUPAC Name6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid
SMILESC.NC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)O)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N6O3.C2HF3O2.CH4/c22-19(28)16-10-25-20-15(5-6-23-20)18(16)26-12-7-13-2-3-14(8-12)27(13)17-4-1-11(9-24-17)21(29)30;3-2(4,5)1(6)7;/h1,4-6,9-10,12-14H,2-3,7-8H2,(H2,22,28)(H,29,30)(H2,23,25,26);(H,6,7);1H4/t12?,13-,14+;;
InChIKeySYEVCISKELEDTB-LCAGCARQSA-N
XLogP3.64
TPSA174.53 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.51
LogP ≤ 53.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

5-{2-(Ethylcarbamoyl)-4-[3-(Trifluoromethyl)-1h-Pyrazol-1-Yl]-1h-Pyrrolo[2,3-B]pyridin-5-Yl}pyridine-3-Carboxylic Acid
CID 57411983
4-{[1-(5-carbamoylpyridine-2-yl)piperidine-4-yl]amino}-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958852
4-({1-[5-(hydroxymethyl)pyridine-2-yl]piperidine-4-yl}amino)-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 24958855
4-[[1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 59291940
4-[(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)amino]-N-methyl-1H-pyrrolo[2,3-b]pyridine-5-carboxamide
CID 155757106
methyl 6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-carboxylate
CID 68027131
(R)-6-((1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl)(methyl)amino)nicotinic acid
CID 68029369
4-[5-[6-(3-aminopropanoylamino)-3-pyridinyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 44530160
5-[2-(propylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705686
5-[2-(propan-2-ylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705687
5-[2-(cyclopropylcarbamoyl)-4-[3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705688
5-[2-(ethylcarbamoyl)-4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyridine-3-carboxylic acid
CID 62705689

Frequently Asked Questions

What is the IUPAC name of 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid (CID 157278584) is 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid is C.NC(=O)c1cnc2[nH]ccc2c1NC1C[C@H]2CC[C@@H](C1)N2c1ccc(C(=O)O)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
The InChIKey is SYEVCISKELEDTB-LCAGCARQSA-N. The full InChI is InChI=1S/C21H22N6O3.C2HF3O2.CH4/c22-19(28)16-10-25-20-15(5-6-23-20)18(16)26-12-7-13-2-3-14(8-12)27(13)17-4-1-11(9-24-17)21(29)30;3-2(4,5)1(6)7;/h1,4-6,9-10,12-14H,2-3,7-8H2,(H2,22,28)(H,29,30)(H2,23,25,26);(H,6,7);1H4/t12?,13-,14+;;.
What are the key properties of 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid?
6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid has a molecular weight of 536.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1R,5S)-3-[(5-carbamoyl-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]-8-azabicyclo[3.2.1]octan-8-yl]pyridine-3-carboxylic acid;methane;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157278584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).