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

C54H53BClF2N5O9 — CID 159290795

IUPAC2-[(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
SMILESCC(C)(C(=O)O)[C@@H]1c2ccc(Cl)nc2Oc2c(F)cccc21.CC(C)(C(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21.O=C(c1ccc(B(O)O)cc1)N1CCCC1
InChIInChI=1S/C27H26FN3O3.C16H13ClFNO3.C11H14BNO3/c1-27(2,26(29)33)22-18-6-5-7-20(28)23(18)34-24-19(22)12-13-21(30-24)16-8-10-17(11-9-16)25(32)31-14-3-4-15-31;1-16(2,15(20)21)12-8-4-3-5-10(18)13(8)22-14-9(12)6-7-11(17)19-14;14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h5-13,22H,3-4,14-15H2,1-2H3,(H2,29,33);3-7,12H,1-2H3,(H,20,21);3-6,15-16H,1-2,7-8H2/t22-;12-;/m00./s1
InChIKeyLACAIBWUAMZHIA-RYXCCBDUSA-N
MW1000.30 g/mol
LogP8.70
Rot. Bonds8

About 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

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 (PubChem CID 159290795) has the molecular formula C54H53BClF2N5O9 and a molecular weight of 1000.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID159290795
Molecular FormulaC54H53BClF2N5O9
Molecular Weight1000.30 g/mol
Exact Mass999.36
IUPAC Name2-[(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
SMILESCC(C)(C(=O)O)[C@@H]1c2ccc(Cl)nc2Oc2c(F)cccc21.CC(C)(C(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21.O=C(c1ccc(B(O)O)cc1)N1CCCC1
InChIInChI=1S/C27H26FN3O3.C16H13ClFNO3.C11H14BNO3/c1-27(2,26(29)33)22-18-6-5-7-20(28)23(18)34-24-19(22)12-13-21(30-24)16-8-10-17(11-9-16)25(32)31-14-3-4-15-31;1-16(2,15(20)21)12-8-4-3-5-10(18)13(8)22-14-9(12)6-7-11(17)19-14;14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h5-13,22H,3-4,14-15H2,1-2H3,(H2,29,33);3-7,12H,1-2H3,(H,20,21);3-6,15-16H,1-2,7-8H2/t22-;12-;/m00./s1
InChIKeyLACAIBWUAMZHIA-RYXCCBDUSA-N
XLogP8.70
TPSA205.71 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001000.30
LogP ≤ 58.70
H-Bond Donors ≤ 54
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-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C(=O)O)[C@@H]1c2ccc(Cl)nc2Oc2c(F)cccc21.CC(C)(C(N)=O)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCCC4)cc3)nc2Oc2c(F)cccc21.O=C(c1ccc(B(O)O)cc1)N1CCCC1.
What is the InChIKey of 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?
The InChIKey is LACAIBWUAMZHIA-RYXCCBDUSA-N. The full InChI is InChI=1S/C27H26FN3O3.C16H13ClFNO3.C11H14BNO3/c1-27(2,26(29)33)22-18-6-5-7-20(28)23(18)34-24-19(22)12-13-21(30-24)16-8-10-17(11-9-16)25(32)31-14-3-4-15-31;1-16(2,15(20)21)12-8-4-3-5-10(18)13(8)22-14-9(12)6-7-11(17)19-14;14-11(13-7-1-2-8-13)9-3-5-10(6-4-9)12(15)16/h5-13,22H,3-4,14-15H2,1-2H3,(H2,29,33);3-7,12H,1-2H3,(H,20,21);3-6,15-16H,1-2,7-8H2/t22-;12-;/m00./s1.
What are the key properties of 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?
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 has a molecular weight of 1000.30 g/mol, XLogP of 8.70, 8 rotatable bonds, 4 hydrogen bond donors, and 10 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-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 is sourced from PubChem (CID 159290795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).