[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

C27H34BF3N4O5 — CID 150875639

IUPAC[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C27H34BF3N4O5/c1-25(2,34-12-11-27(30,31)16-34)14-19(15-32)23(36)35-21-7-9-26(35,10-8-21)17-40-24(37)33-22(28(38)39)13-18-3-5-20(29)6-4-18/h3-6,14,21-22,38-39H,7-13,16-17H2,1-2H3,(H,33,37)/t21?,22-,26?/m0/s1
InChIKeyKUYGCHKHCRJEMF-HCYSDIRSSA-N
MW562.40 g/mol
LogP2.57
Rot. Bonds9

About [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid

[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (PubChem CID 150875639) has the molecular formula C27H34BF3N4O5 and a molecular weight of 562.40 g/mol. Its IUPAC name is [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
PubChem CID150875639
Molecular FormulaC27H34BF3N4O5
Molecular Weight562.40 g/mol
Exact Mass562.26
IUPAC Name[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid
SMILESCC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2)N1CCC(F)(F)C1
InChIInChI=1S/C27H34BF3N4O5/c1-25(2,34-12-11-27(30,31)16-34)14-19(15-32)23(36)35-21-7-9-26(35,10-8-21)17-40-24(37)33-22(28(38)39)13-18-3-5-20(29)6-4-18/h3-6,14,21-22,38-39H,7-13,16-17H2,1-2H3,(H,33,37)/t21?,22-,26?/m0/s1
InChIKeyKUYGCHKHCRJEMF-HCYSDIRSSA-N
XLogP2.57
TPSA126.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.40
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid (CID 150875639) is [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is CC(C)(C=C(C#N)C(=O)N1C2CCC1(COC(=O)N[C@@H](Cc1ccc(F)cc1)B(O)O)CC2)N1CCC(F)(F)C1.
What is the InChIKey of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
The InChIKey is KUYGCHKHCRJEMF-HCYSDIRSSA-N. The full InChI is InChI=1S/C27H34BF3N4O5/c1-25(2,34-12-11-27(30,31)16-34)14-19(15-32)23(36)35-21-7-9-26(35,10-8-21)17-40-24(37)33-22(28(38)39)13-18-3-5-20(29)6-4-18/h3-6,14,21-22,38-39H,7-13,16-17H2,1-2H3,(H,33,37)/t21?,22-,26?/m0/s1.
What are the key properties of [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid?
[(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid has a molecular weight of 562.40 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[7-[2-cyano-4-(3,3-difluoropyrrolidin-1-yl)-4-methylpent-2-enoyl]-7-azabicyclo[2.2.1]heptan-1-yl]methoxycarbonylamino]-2-(4-fluorophenyl)ethyl]boronic acid is sourced from PubChem (CID 150875639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).