3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C30H27ClF2IN3O5 — CID 162550050

IUPAC3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(F)(F)Oc1ccc(-c2cc(C(CI)c3ccc(Cl)cc3)n(Cc3ccc(C(=O)NCC(O)C(=O)O)cc3)n2)cc1
InChIInChI=1S/C30H27ClF2IN3O5/c1-30(32,33)42-23-12-8-20(9-13-23)25-14-26(24(15-34)19-6-10-22(31)11-7-19)37(36-25)17-18-2-4-21(5-3-18)28(39)35-16-27(38)29(40)41/h2-14,24,27,38H,15-17H2,1H3,(H,35,39)(H,40,41)
InChIKeyATQGFDDZNOWCRY-UHFFFAOYSA-N
MW709.91 g/mol
LogP5.99
Rot. Bonds12

About 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 162550050) has the molecular formula C30H27ClF2IN3O5 and a molecular weight of 709.91 g/mol. Its IUPAC name is 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID162550050
Molecular FormulaC30H27ClF2IN3O5
Molecular Weight709.91 g/mol
Exact Mass709.07
IUPAC Name3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCC(F)(F)Oc1ccc(-c2cc(C(CI)c3ccc(Cl)cc3)n(Cc3ccc(C(=O)NCC(O)C(=O)O)cc3)n2)cc1
InChIInChI=1S/C30H27ClF2IN3O5/c1-30(32,33)42-23-12-8-20(9-13-23)25-14-26(24(15-34)19-6-10-22(31)11-7-19)37(36-25)17-18-2-4-21(5-3-18)28(39)35-16-27(38)29(40)41/h2-14,24,27,38H,15-17H2,1H3,(H,35,39)(H,40,41)
InChIKeyATQGFDDZNOWCRY-UHFFFAOYSA-N
XLogP5.99
TPSA113.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.91
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 162550050) is 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CC(F)(F)Oc1ccc(-c2cc(C(CI)c3ccc(Cl)cc3)n(Cc3ccc(C(=O)NCC(O)C(=O)O)cc3)n2)cc1.
What is the InChIKey of 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is ATQGFDDZNOWCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27ClF2IN3O5/c1-30(32,33)42-23-12-8-20(9-13-23)25-14-26(24(15-34)19-6-10-22(31)11-7-19)37(36-25)17-18-2-4-21(5-3-18)28(39)35-16-27(38)29(40)41/h2-14,24,27,38H,15-17H2,1H3,(H,35,39)(H,40,41).
What are the key properties of 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 709.91 g/mol, XLogP of 5.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[5-[1-(4-chlorophenyl)-2-iodoethyl]-3-[4-(1,1-difluoroethoxy)phenyl]pyrazol-1-yl]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 162550050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).