pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid

C27H27F3N6O5 — CID 16663149

IUPACpyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O3.C2HF3O2/c26-21-5-1-2-6-22(21)29-24(32)18-7-10-23(28-13-18)30-14-20-9-8-19(30)15-31(20)25(33)34-16-17-4-3-11-27-12-17;3-2(4,5)1(6)7/h1-7,10-13,19-20H,8-9,14-16,26H2,(H,29,32);(H,6,7)/t19-,20-;/m1./s1
InChIKeyUANLRZXDHRIXFO-GZJHNZOKSA-N
MW572.54 g/mol
LogP3.93
Rot. Bonds5

About pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid

pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 16663149) has the molecular formula C27H27F3N6O5 and a molecular weight of 572.54 g/mol. Its IUPAC name is pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namepyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID16663149
Molecular FormulaC27H27F3N6O5
Molecular Weight572.54 g/mol
Exact Mass572.20
IUPAC Namepyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid
SMILESNc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H26N6O3.C2HF3O2/c26-21-5-1-2-6-22(21)29-24(32)18-7-10-23(28-13-18)30-14-20-9-8-19(30)15-31(20)25(33)34-16-17-4-3-11-27-12-17;3-2(4,5)1(6)7/h1-7,10-13,19-20H,8-9,14-16,26H2,(H,29,32);(H,6,7)/t19-,20-;/m1./s1
InChIKeyUANLRZXDHRIXFO-GZJHNZOKSA-N
XLogP3.93
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.54
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[1-[2-(2-fluoroanilino)-2-oxoethyl]-2,4-dioxopyrido[2,3-d]pyrimidin-3-yl]pyridine-3-carboxylate
CID 15988226
(S)-benzyl 4-(5-(2-aminophenylcarbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16066811
(R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-methylpiperazine-1-carboxylate
CID 16662634
(2S,5R)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 16662687
(S)-benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2-isopropylpiperazine-1-carboxylate
CID 16662689
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[4.2.0]octane-2-carboxylate
CID 16662755
Benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,2-dimethylpiperazine-1-carboxylate
CID 16662806
Benzyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433630
Pyridin-3-ylmethyl 5-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)-2,5-diaza-bicyclo[2.2.2]octane-2-carboxylate
CID 44433631
3-[5-(2-Amino-phenylcarbamoyl)-pyridin-2-yl]-3,8-diaza-bicyclo[3.2.1]octane-8-carboxylic acid benzyl ester
CID 44433633
Benzyl 2-((5-((2-aminophenyl)carbamoyl)pyridin-2-yl)(methyl)amino)ethyl(methyl)carbamate
CID 44433619
Benzyl 4-(5-((2-aminophenyl)carbamoyl)pyridin-2-yl)piperazine-1-carboxylate
CID 44433620

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid (CID 16663149) is pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid is Nc1ccccc1NC(=O)c1ccc(N2C[C@H]3CC[C@@H]2CN3C(=O)OCc2cccnc2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is UANLRZXDHRIXFO-GZJHNZOKSA-N. The full InChI is InChI=1S/C25H26N6O3.C2HF3O2/c26-21-5-1-2-6-22(21)29-24(32)18-7-10-23(28-13-18)30-14-20-9-8-19(30)15-31(20)25(33)34-16-17-4-3-11-27-12-17;3-2(4,5)1(6)7/h1-7,10-13,19-20H,8-9,14-16,26H2,(H,29,32);(H,6,7)/t19-,20-;/m1./s1.
What are the key properties of pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid?
pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 572.54 g/mol, XLogP of 3.93, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl (1R,4R)-5-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 16663149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).