[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid

C30H30BClF2N4O6 — CID 123868982

IUPAC[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC=C(B(O)O)CC3)cc12
InChIInChI=1S/C30H30BClF2N4O6/c1-17(39)23-15-37(25-6-5-18(11-22(23)25)30(42)36-9-7-20(8-10-36)31(43)44)16-27(40)38-14-21(33)12-26(38)29(41)35-13-19-3-2-4-24(32)28(19)34/h2-7,11,15,21,26,43-44H,8-10,12-14,16H2,1H3,(H,35,41)
InChIKeyGLEMQHDQQUPTOP-UHFFFAOYSA-N
MW626.85 g/mol
LogP2.68
Rot. Bonds8

About [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid

[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid (PubChem CID 123868982) has the molecular formula C30H30BClF2N4O6 and a molecular weight of 626.85 g/mol. Its IUPAC name is [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid.

Molecular Properties

Compound Name[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
PubChem CID123868982
Molecular FormulaC30H30BClF2N4O6
Molecular Weight626.85 g/mol
Exact Mass626.19
IUPAC Name[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
SMILESCC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC=C(B(O)O)CC3)cc12
InChIInChI=1S/C30H30BClF2N4O6/c1-17(39)23-15-37(25-6-5-18(11-22(23)25)30(42)36-9-7-20(8-10-36)31(43)44)16-27(40)38-14-21(33)12-26(38)29(41)35-13-19-3-2-4-24(32)28(19)34/h2-7,11,15,21,26,43-44H,8-10,12-14,16H2,1H3,(H,35,41)
InChIKeyGLEMQHDQQUPTOP-UHFFFAOYSA-N
XLogP2.68
TPSA132.18 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.85
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The IUPAC name of [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid (CID 123868982) is [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid.
What is the SMILES notation for [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The canonical SMILES for [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)NCc2cccc(Cl)c2F)c2ccc(C(=O)N3CC=C(B(O)O)CC3)cc12.
What is the InChIKey of [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
The InChIKey is GLEMQHDQQUPTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BClF2N4O6/c1-17(39)23-15-37(25-6-5-18(11-22(23)25)30(42)36-9-7-20(8-10-36)31(43)44)16-27(40)38-14-21(33)12-26(38)29(41)35-13-19-3-2-4-24(32)28(19)34/h2-7,11,15,21,26,43-44H,8-10,12-14,16H2,1H3,(H,35,41).
What are the key properties of [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid?
[1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid has a molecular weight of 626.85 g/mol, XLogP of 2.68, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-acetyl-1-[2-[2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-5-carbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid is sourced from PubChem (CID 123868982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).