(E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid

C28H26F3N3O3 — CID 138485764

IUPAC(E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(F)cccc2F)c(F)c1
InChIInChI=1S/C28H26F3N3O3/c29-21-2-1-3-22(30)28(21)34-25(20(13-32-34)17-6-7-17)15-37-26-12-19-11-18(26)14-33(19)24-8-4-16(10-23(24)31)5-9-27(35)36/h1-5,8-10,13,17-19,26H,6-7,11-12,14-15H2,(H,35,36)/b9-5+/t18-,19-,26+/m0/s1
InChIKeyKPWNQOCCXVELNG-HQKRYGOISA-N
MW509.53 g/mol
LogP5.45
Rot. Bonds8

About (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 138485764) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID138485764
Molecular FormulaC28H26F3N3O3
Molecular Weight509.53 g/mol
Exact Mass509.19
IUPAC Name(E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(F)cccc2F)c(F)c1
InChIInChI=1S/C28H26F3N3O3/c29-21-2-1-3-22(30)28(21)34-25(20(13-32-34)17-6-7-17)15-37-26-12-19-11-18(26)14-33(19)24-8-4-16(10-23(24)31)5-9-27(35)36/h1-5,8-10,13,17-19,26H,6-7,11-12,14-15H2,(H,35,36)/b9-5+/t18-,19-,26+/m0/s1
InChIKeyKPWNQOCCXVELNG-HQKRYGOISA-N
XLogP5.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.53
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid with MolForge

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Related Compounds

CID 138471129
CID 138471129
CID 138471134
CID 138471134
CID 138471172
CID 138471172
CID 138485741
CID 138485741
CID 138485760
CID 138485760
CID 138485763
CID 138485763
CID 138485765
CID 138485765
CID 138485766
CID 138485766
CID 138485839
CID 138485839
CID 138485870
CID 138485870
CID 138485890
CID 138485890
CID 138485892
CID 138485892

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid (CID 138485764) is (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N2C[C@@H]3C[C@H]2C[C@H]3OCc2c(C3CC3)cnn2-c2c(F)cccc2F)c(F)c1.
What is the InChIKey of (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is KPWNQOCCXVELNG-HQKRYGOISA-N. The full InChI is InChI=1S/C28H26F3N3O3/c29-21-2-1-3-22(30)28(21)34-25(20(13-32-34)17-6-7-17)15-37-26-12-19-11-18(26)14-33(19)24-8-4-16(10-23(24)31)5-9-27(35)36/h1-5,8-10,13,17-19,26H,6-7,11-12,14-15H2,(H,35,36)/b9-5+/t18-,19-,26+/m0/s1.
What are the key properties of (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 509.53 g/mol, XLogP of 5.45, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1S,4S,5R)-5-[[4-cyclopropyl-1-(2,6-difluorophenyl)pyrazol-5-yl]methoxy]-2-azabicyclo[2.2.1]heptan-2-yl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 138485764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).