2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

C60H60BClF6N6O8 — CID 158303729

IUPAC2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(Cl)ccc21.CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C27H24F3N3O3.C17H21BF3NO3.C16H15ClN2O2/c1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33;1-15(2)16(3,4)25-18(24-15)11-5-6-12(13(19)9-11)14(23)22-8-7-17(20,21)10-22;1-16(2,15(18)20)13-9-5-3-4-6-11(9)21-14-10(13)7-8-12(17)19-14/h3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35);5-6,9H,7-8,10H2,1-4H3;3-8,13H,1-2H3,(H2,18,20)/t22-;;13-/m0.0/s1
InChIKeyGMUWDJMAUQONJE-QYQRMKLCSA-N
MW1153.43 g/mol
LogP11.21
Rot. Bonds8

About 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone

2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (PubChem CID 158303729) has the molecular formula C60H60BClF6N6O8 and a molecular weight of 1153.43 g/mol. Its IUPAC name is 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.

Molecular Properties

Compound Name2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
PubChem CID158303729
Molecular FormulaC60H60BClF6N6O8
Molecular Weight1153.43 g/mol
Exact Mass1152.42
IUPAC Name2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone
SMILESCC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(Cl)ccc21.CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)c(F)c2)OC1(C)C
InChIInChI=1S/C27H24F3N3O3.C17H21BF3NO3.C16H15ClN2O2/c1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33;1-15(2)16(3,4)25-18(24-15)11-5-6-12(13(19)9-11)14(23)22-8-7-17(20,21)10-22;1-16(2,15(18)20)13-9-5-3-4-6-11(9)21-14-10(13)7-8-12(17)19-14/h3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35);5-6,9H,7-8,10H2,1-4H3;3-8,13H,1-2H3,(H2,18,20)/t22-;;13-/m0.0/s1
InChIKeyGMUWDJMAUQONJE-QYQRMKLCSA-N
XLogP11.21
TPSA189.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.43
LogP ≤ 511.21
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'}

Analyze 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone with MolForge

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Related Compounds

US9593113, Example 53
CID 137528925
2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
CID 117917087
2-[2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
CID 123331097
2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
CID 158092127
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
[4-Chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;[4-ethenyl-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;2-ethenyl-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157566924
Tert-butyl 4-(4,6-dichloropyridine-2-carbonyl)piperidine-1-carboxylate;[4-chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157573237
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
2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-propanoylpropanamide;propanoyl chloride
CID 159038843
[4-Chloro-6-[4-(4-fluorophenoxy)phenyl]-2-pyridinyl]-(4-methylpiperazin-1-yl)methanone;(4,6-dichloro-2-pyridinyl)-(4-methylpiperazin-1-yl)methanone;2-[4-(4-fluorophenoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159268188
2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanoic acid;2-[(5S)-9-fluoro-2-[4-(pyrrolidine-1-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;[4-(pyrrolidine-1-carbonyl)phenyl]boronic acid
CID 159290795
2-[(5S)-2-chloro-9-fluoro-5H-chromeno[2,3-b]pyridin-5-yl]-N-cyano-2-methylpropanamide;[4-[(5S)-5-[1-(cyanoamino)-2-methyl-1-oxopropan-2-yl]-9-fluoro-5H-chromeno[2,3-b]pyridin-2-yl]phenyl] formate;[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl] formate
CID 160085189

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-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The IUPAC name of 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone (CID 158303729) is 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone.
What is the SMILES notation for 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The canonical SMILES for 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(-c3ccc(C(=O)N4CCC(F)(F)C4)c(F)c3)ccc21.CC(C)(C(N)=O)[C@H]1c2ccccc2Oc2nc(Cl)ccc21.CC1(C)OB(c2ccc(C(=O)N3CCC(F)(F)C3)c(F)c2)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-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
The InChIKey is GMUWDJMAUQONJE-QYQRMKLCSA-N. The full InChI is InChI=1S/C27H24F3N3O3.C17H21BF3NO3.C16H15ClN2O2/c1-26(2,25(31)35)22-17-5-3-4-6-21(17)36-23-18(22)9-10-20(32-23)15-7-8-16(19(28)13-15)24(34)33-12-11-27(29,30)14-33;1-15(2)16(3,4)25-18(24-15)11-5-6-12(13(19)9-11)14(23)22-8-7-17(20,21)10-22;1-16(2,15(18)20)13-9-5-3-4-6-11(9)21-14-10(13)7-8-12(17)19-14/h3-10,13,22H,11-12,14H2,1-2H3,(H2,31,35);5-6,9H,7-8,10H2,1-4H3;3-8,13H,1-2H3,(H2,18,20)/t22-;;13-/m0.0/s1.
What are the key properties of 2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone?
2-[(5S)-2-chloro-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;2-[(5S)-2-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone has a molecular weight of 1153.43 g/mol, XLogP of 11.21, 8 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-[4-(3,3-difluoropyrrolidine-1-carbonyl)-3-fluorophenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide;(3,3-difluoropyrrolidin-1-yl)-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanone is sourced from PubChem (CID 158303729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).