2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate

C34H33FN6O5 — CID 169006686

IUPAC2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCOC(=O)NC(C)(C)C)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C34H33FN6O5/c1-21-8-7-11-29(37-21)31-27(25-12-13-36-28-10-6-5-9-26(25)28)19-41(40-31)20-30(42)38-24-17-22(16-23(35)18-24)32(43)45-14-15-46-33(44)39-34(2,3)4/h5-13,16-19H,14-15,20H2,1-4H3,(H,38,42)(H,39,44)
InChIKeyPGYATZXTJOTSSZ-UHFFFAOYSA-N
MW624.67 g/mol
LogP5.93
Rot. Bonds9

About 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate

2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (PubChem CID 169006686) has the molecular formula C34H33FN6O5 and a molecular weight of 624.67 g/mol. Its IUPAC name is 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Name2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
PubChem CID169006686
Molecular FormulaC34H33FN6O5
Molecular Weight624.67 g/mol
Exact Mass624.25
IUPAC Name2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
SMILESCc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCOC(=O)NC(C)(C)C)c3)cc2-c2ccnc3ccccc23)n1
InChIInChI=1S/C34H33FN6O5/c1-21-8-7-11-29(37-21)31-27(25-12-13-36-28-10-6-5-9-26(25)28)19-41(40-31)20-30(42)38-24-17-22(16-23(35)18-24)32(43)45-14-15-46-33(44)39-34(2,3)4/h5-13,16-19H,14-15,20H2,1-4H3,(H,38,42)(H,39,44)
InChIKeyPGYATZXTJOTSSZ-UHFFFAOYSA-N
XLogP5.93
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.67
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate
CID 163204623
3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoic acid
CID 163204626
N-[(2,6-dimethylphenyl)methyl]-2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetamide
CID 156744882
methanethioamide;4-[3-(6-methyl-2-pyridinyl)-1-phenylpyrazol-4-yl]quinoline
CID 159724711
2-[4-(4-methoxyquinolin-6-yl)-5-(6-methyl-2-pyridinyl)pyrazol-1-yl]-N-phenylacetamide
CID 54585426
2-(dimethylamino)ethyl 3-[[6-[[4-[[2-ethyl-4-(6-methyl-2-pyridinyl)-1,3-thiazol-5-yl]oxy]-2-pyridinyl]amino]pyridine-3-carbonyl]amino]-5-fluorobenzoate
CID 169196614
2-[3-(9H-pyrido[2,3-b]indol-4-yl)phenoxy]ethyl N-tert-butylcarbamate
CID 90389482
N-tert-butyl-2-[5-(6-methyl-2-pyridinyl)-4-phenylimidazol-1-yl]acetamide
CID 50956239
N-(3-cyanophenyl)-3-[3-(6-methyl-2-pyridinyl)-4-quinolin-6-ylpyrazol-1-yl]propanamide
CID 54580509
4-[3-pyridin-2-yl-1-[2-(2H-tetrazol-5-yl)ethyl]pyrazol-4-yl]quinoline
CID 10316943
N-(3-fluorophenyl)-2-[4-(quinazolin-4-ylamino)pyrazol-1-yl]acetamide
CID 154455652
methyl 3-[4-[2-(6-methyl-2-pyridinyl)pyrazolo[1,5-a]pyridin-3-yl]quinolin-7-yl]propanoate
CID 10251668

Frequently Asked Questions

What is the IUPAC name of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The IUPAC name of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate (CID 169006686) is 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The canonical SMILES for 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is Cc1cccc(-c2nn(CC(=O)Nc3cc(F)cc(C(=O)OCCOC(=O)NC(C)(C)C)c3)cc2-c2ccnc3ccccc23)n1.
What is the InChIKey of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
The InChIKey is PGYATZXTJOTSSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O5/c1-21-8-7-11-29(37-21)31-27(25-12-13-36-28-10-6-5-9-26(25)28)19-41(40-31)20-30(42)38-24-17-22(16-23(35)18-24)32(43)45-14-15-46-33(44)39-34(2,3)4/h5-13,16-19H,14-15,20H2,1-4H3,(H,38,42)(H,39,44).
What are the key properties of 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate?
2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate has a molecular weight of 624.67 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(tert-butylcarbamoyloxy)ethyl 3-fluoro-5-[[2-[3-(6-methyl-2-pyridinyl)-4-quinolin-4-ylpyrazol-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 169006686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).