2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C48H48BClF2N6O6 — CID 157178575

IUPAC2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(F)nc3)ccc21.CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(Cl)ccc21.CC1(C)OB(c2ccc(F)nc2)OC1(C)C
InChIInChI=1S/C21H18FN3O2.C16H15ClN2O2.C11H15BFNO2/c1-21(2,20(23)26)18-13-5-3-4-6-16(13)27-19-14(18)8-9-15(25-19)12-7-10-17(22)24-11-12;1-16(2,15(18)20)13-9-5-3-4-6-11(9)21-14-10(13)7-8-12(17)19-14;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-11,18H,1-2H3,(H2,23,26);3-8,13H,1-2H3,(H2,18,20);5-7H,1-4H3/t18-;13-;/m00./s1
InChIKeyAOHPWBLREYGJQF-VGWWKTEFSA-N
MW889.21 g/mol
LogP9.04
Rot. Bonds6

About 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 157178575) has the molecular formula C48H48BClF2N6O6 and a molecular weight of 889.21 g/mol. Its IUPAC name is 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

Compound Name2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
PubChem CID157178575
Molecular FormulaC48H48BClF2N6O6
Molecular Weight889.21 g/mol
Exact Mass888.34
IUPAC Name2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
SMILESCC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(F)nc3)ccc21.CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(Cl)ccc21.CC1(C)OB(c2ccc(F)nc2)OC1(C)C
InChIInChI=1S/C21H18FN3O2.C16H15ClN2O2.C11H15BFNO2/c1-21(2,20(23)26)18-13-5-3-4-6-16(13)27-19-14(18)8-9-15(25-19)12-7-10-17(22)24-11-12;1-16(2,15(18)20)13-9-5-3-4-6-11(9)21-14-10(13)7-8-12(17)19-14;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-11,18H,1-2H3,(H2,23,26);3-8,13H,1-2H3,(H2,18,20);5-7H,1-4H3/t18-;13-;/m00./s1
InChIKeyAOHPWBLREYGJQF-VGWWKTEFSA-N
XLogP9.04
TPSA174.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.21
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The IUPAC name of 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 157178575) is 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.
What is the SMILES notation for 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The canonical SMILES for 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(F)nc3)ccc21.CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(Cl)ccc21.CC1(C)OB(c2ccc(F)nc2)OC1(C)C.
What is the InChIKey of 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
The InChIKey is AOHPWBLREYGJQF-VGWWKTEFSA-N. The full InChI is InChI=1S/C21H18FN3O2.C16H15ClN2O2.C11H15BFNO2/c1-21(2,20(23)26)18-13-5-3-4-6-16(13)27-19-14(18)8-9-15(25-19)12-7-10-17(22)24-11-12;1-16(2,15(18)20)13-9-5-3-4-6-11(9)21-14-10(13)7-8-12(17)19-14;1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h3-11,18H,1-2H3,(H2,23,26);3-8,13H,1-2H3,(H2,18,20);5-7H,1-4H3/t18-;13-;/m00./s1.
What are the key properties of 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?
2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 889.21 g/mol, XLogP of 9.04, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-(6-fluoro-3-pyridinyl)-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 157178575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).