2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide

C77H77F2N17O6S3 — CID 157140920

About 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide

2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 157140920) has the molecular formula C77H77F2N17O6S3 and a molecular weight of 1470.77 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 157140920
• Molecular Formula: C77H77F2N17O6S3
• Molecular Weight: 1470.77 g/mol
• Exact Mass: 1469.54
• IUPAC Name: 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: C/C=C/C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.CC1(C)C(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)C1(C)C.O=C(Cc1cc(F)ccc1F)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(OCc2cccnc2)c1)C1CC2CC1CCC2O
• InChI: InChI=1S/C21H24N2O3.C20H15F2N5OS.C20H23N5OS.C16H15N5OS/c24-20-7-6-15-9-16(20)10-19(15)21(25)23-17-4-1-5-18(11-17)26-13-14-3-2-8-22-12-14;21-14-4-5-17(22)13(7-14)8-18(28)26-15-3-1-2-12(6-15)10-29-20-16-9-25-27-19(16)23-11-24-20;1-19(2)15(20(19,3)4)17(26)24-13-7-5-6-12(8-13)10-27-18-14-9-23-25-16(14)21-11-22-18;1-2-4-14(22)20-12-6-3-5-11(7-12)9-23-16-13-8-19-21-15(13)17-10-18-16/h1-5,8,11-12,15-16,19-20,24H,6-7,9-10,13H2,(H,23,25);1-7,9,11H,8,10H2,(H,26,28)(H,23,24,25,27);5-9,11,15H,10H2,1-4H3,(H,24,26)(H,21,22,23,25);2-8,10H,9H2,1H3,(H,20,22)(H,17,18,19,21)/b;;;4-2+
• InChIKey: AKEFLTUDWKCOPZ-YKPXWBHFSA-N
• XLogP: 14.93
• TPSA: 322.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.77
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide (CID 157140920) is 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide is C/C=C/C(=O)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.CC1(C)C(C(=O)Nc2cccc(CSc3ncnc4[nH]ncc34)c2)C1(C)C.O=C(Cc1cc(F)ccc1F)Nc1cccc(CSc2ncnc3[nH]ncc23)c1.O=C(Nc1cccc(OCc2cccnc2)c1)C1CC2CC1CCC2O.

What is the InChIKey of 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is AKEFLTUDWKCOPZ-YKPXWBHFSA-N. The full InChI is InChI=1S/C21H24N2O3.C20H15F2N5OS.C20H23N5OS.C16H15N5OS/c24-20-7-6-15-9-16(20)10-19(15)21(25)23-17-4-1-5-18(11-17)26-13-14-3-2-8-22-12-14;21-14-4-5-17(22)13(7-14)8-18(28)26-15-3-1-2-12(6-15)10-29-20-16-9-25-27-19(16)23-11-24-20;1-19(2)15(20(19,3)4)17(26)24-13-7-5-6-12(8-13)10-27-18-14-9-23-25-16(14)21-11-22-18;1-2-4-14(22)20-12-6-3-5-11(7-12)9-23-16-13-8-19-21-15(13)17-10-18-16/h1-5,8,11-12,15-16,19-20,24H,6-7,9-10,13H2,(H,23,25);1-7,9,11H,8,10H2,(H,26,28)(H,23,24,25,27);5-9,11,15H,10H2,1-4H3,(H,24,26)(H,21,22,23,25);2-8,10H,9H2,1H3,(H,20,22)(H,17,18,19,21)/b;;;4-2+.

What are the key properties of 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide?

2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 1470.77 g/mol, XLogP of 14.93, 21 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,5-difluorophenyl)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]acetamide;2-hydroxy-N-[3-(pyridin-3-ylmethoxy)phenyl]bicyclo[3.2.1]octane-6-carboxamide;(E)-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]but-2-enamide;2,2,3,3-tetramethyl-N-[3-(1H-pyrazolo[5,4-d]pyrimidin-4-ylsulfanylmethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 157140920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).