2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate

C40H42F2N10O7 — CID 161462488

IUPAC2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN(C(=O)/C=C(\F)c1[nH]nc2ncccc12)c1ccccc1.CN(C)C(=O)OCCNc1ccccc1.O=C(O)/C=C(\F)c1[nH]nc2ncccc12
InChIInChI=1S/C20H20FN5O3.C11H16N2O2.C9H6FN3O2/c1-25(2)20(28)29-12-11-26(14-7-4-3-5-8-14)17(27)13-16(21)18-15-9-6-10-22-19(15)24-23-18;1-13(2)11(14)15-9-8-12-10-6-4-3-5-7-10;10-6(4-7(14)15)8-5-2-1-3-11-9(5)13-12-8/h3-10,13H,11-12H2,1-2H3,(H,22,23,24);3-7,12H,8-9H2,1-2H3;1-4H,(H,14,15)(H,11,12,13)/b16-13-;;6-4-
InChIKeyWBZOUFSRHCZDLX-UWJMQMTCSA-N
MW812.83 g/mol
LogP6.15
Rot. Bonds12

About 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate

2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate (PubChem CID 161462488) has the molecular formula C40H42F2N10O7 and a molecular weight of 812.83 g/mol. Its IUPAC name is 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate.

Molecular Properties

Compound Name2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate
PubChem CID161462488
Molecular FormulaC40H42F2N10O7
Molecular Weight812.83 g/mol
Exact Mass812.32
IUPAC Name2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate
SMILESCN(C)C(=O)OCCN(C(=O)/C=C(\F)c1[nH]nc2ncccc12)c1ccccc1.CN(C)C(=O)OCCNc1ccccc1.O=C(O)/C=C(\F)c1[nH]nc2ncccc12
InChIInChI=1S/C20H20FN5O3.C11H16N2O2.C9H6FN3O2/c1-25(2)20(28)29-12-11-26(14-7-4-3-5-8-14)17(27)13-16(21)18-15-9-6-10-22-19(15)24-23-18;1-13(2)11(14)15-9-8-12-10-6-4-3-5-7-10;10-6(4-7(14)15)8-5-2-1-3-11-9(5)13-12-8/h3-10,13H,11-12H2,1-2H3,(H,22,23,24);3-7,12H,8-9H2,1-2H3;1-4H,(H,14,15)(H,11,12,13)/b16-13-;;6-4-
InChIKeyWBZOUFSRHCZDLX-UWJMQMTCSA-N
XLogP6.15
TPSA211.86 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.83
LogP ≤ 56.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate?
The IUPAC name of 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate (CID 161462488) is 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate.
What is the SMILES notation for 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate?
The canonical SMILES for 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate is CN(C)C(=O)OCCN(C(=O)/C=C(\F)c1[nH]nc2ncccc12)c1ccccc1.CN(C)C(=O)OCCNc1ccccc1.O=C(O)/C=C(\F)c1[nH]nc2ncccc12.
What is the InChIKey of 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate?
The InChIKey is WBZOUFSRHCZDLX-UWJMQMTCSA-N. The full InChI is InChI=1S/C20H20FN5O3.C11H16N2O2.C9H6FN3O2/c1-25(2)20(28)29-12-11-26(14-7-4-3-5-8-14)17(27)13-16(21)18-15-9-6-10-22-19(15)24-23-18;1-13(2)11(14)15-9-8-12-10-6-4-3-5-7-10;10-6(4-7(14)15)8-5-2-1-3-11-9(5)13-12-8/h3-10,13H,11-12H2,1-2H3,(H,22,23,24);3-7,12H,8-9H2,1-2H3;1-4H,(H,14,15)(H,11,12,13)/b16-13-;;6-4-.
What are the key properties of 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate?
2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate has a molecular weight of 812.83 g/mol, XLogP of 6.15, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-anilinoethyl N,N-dimethylcarbamate;(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoic acid;2-(N-[(Z)-3-fluoro-3-(2H-pyrazolo[3,4-b]pyridin-3-yl)prop-2-enoyl]anilino)ethyl N,N-dimethylcarbamate is sourced from PubChem (CID 161462488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).