2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

C60H68BClF2N6O10 — CID 158920245

IUPAC2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(C)(C)O)cc3)nc2Oc2c(F)cccc21.CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(Cl)nc2Oc2c(F)cccc21
InChIInChI=1S/C27H28FN3O4.C18H17ClFN3O3.C15H23BO3/c1-26(2,24(32)31-25(33)29-5)21-17-7-6-8-19(28)22(17)35-23-18(21)13-14-20(30-23)15-9-11-16(12-10-15)27(3,4)34;1-18(2,16(24)23-17(25)21-3)13-9-5-4-6-11(20)14(9)26-15-10(13)7-8-12(19)22-15;1-13(2,17)11-7-9-12(10-8-11)16-18-14(3,4)15(5,6)19-16/h6-14,21,34H,1-5H3,(H2,29,31,32,33);4-8,13H,1-3H3,(H2,21,23,24,25);7-10,17H,1-6H3/t21-;13-;/m00./s1
InChIKeyJHTAGZAMLUVSJQ-FXTHMXJMSA-N
MW1117.50 g/mol
LogP10.64
Rot. Bonds8

About 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol

2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (PubChem CID 158920245) has the molecular formula C60H68BClF2N6O10 and a molecular weight of 1117.50 g/mol. Its IUPAC name is 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
PubChem CID158920245
Molecular FormulaC60H68BClF2N6O10
Molecular Weight1117.50 g/mol
Exact Mass1116.47
IUPAC Name2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(C)(C)O)cc3)nc2Oc2c(F)cccc21.CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(Cl)nc2Oc2c(F)cccc21
InChIInChI=1S/C27H28FN3O4.C18H17ClFN3O3.C15H23BO3/c1-26(2,24(32)31-25(33)29-5)21-17-7-6-8-19(28)22(17)35-23-18(21)13-14-20(30-23)15-9-11-16(12-10-15)27(3,4)34;1-18(2,16(24)23-17(25)21-3)13-9-5-4-6-11(20)14(9)26-15-10(13)7-8-12(19)22-15;1-13(2,17)11-7-9-12(10-8-11)16-18-14(3,4)15(5,6)19-16/h6-14,21,34H,1-5H3,(H2,29,31,32,33);4-8,13H,1-3H3,(H2,21,23,24,25);7-10,17H,1-6H3/t21-;13-;/m00./s1
InChIKeyJHTAGZAMLUVSJQ-FXTHMXJMSA-N
XLogP10.64
TPSA219.56 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001117.50
LogP ≤ 510.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol (CID 158920245) is 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is CC(C)(O)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(C)(C)O)cc3)nc2Oc2c(F)cccc21.CNC(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(Cl)nc2Oc2c(F)cccc21.
What is the InChIKey of 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
The InChIKey is JHTAGZAMLUVSJQ-FXTHMXJMSA-N. The full InChI is InChI=1S/C27H28FN3O4.C18H17ClFN3O3.C15H23BO3/c1-26(2,24(32)31-25(33)29-5)21-17-7-6-8-19(28)22(17)35-23-18(21)13-14-20(30-23)15-9-11-16(12-10-15)27(3,4)34;1-18(2,16(24)23-17(25)21-3)13-9-5-4-6-11(20)14(9)26-15-10(13)7-8-12(19)22-15;1-13(2,17)11-7-9-12(10-8-11)16-18-14(3,4)15(5,6)19-16/h6-14,21,34H,1-5H3,(H2,29,31,32,33);4-8,13H,1-3H3,(H2,21,23,24,25);7-10,17H,1-6H3/t21-;13-;/m00./s1.
What are the key properties of 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol?
2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol has a molecular weight of 1117.50 g/mol, XLogP of 10.64, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[(5S)-9-fluoro-2-[4-(2-hydroxypropan-2-yl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(methylcarbamoyl)propanamide;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-ol is sourced from PubChem (CID 158920245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).