(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid

C33H38F2N2O5 — CID 155341997

IUPAC(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/C33H38F2N2O5/c1-19(2)37(20(3)4)18-24-14-23(12-13-26(24)27-16-29(41-6)36-17-28(27)34)31(38)42-25-9-7-8-22(15-25)30(21-10-11-21)33(5,35)32(39)40/h7-9,12-17,19-21,30H,10-11,18H2,1-6H3,(H,39,40)/t30-,33?/m0/s1
InChIKeyJTYDHSGXLVWHRF-JKNLKRECSA-N
MW580.67 g/mol
LogP7.04
Rot. Bonds12

About (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid

(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid (PubChem CID 155341997) has the molecular formula C33H38F2N2O5 and a molecular weight of 580.67 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
PubChem CID155341997
Molecular FormulaC33H38F2N2O5
Molecular Weight580.67 g/mol
Exact Mass580.27
IUPAC Name(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid
SMILESCOc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1
InChIInChI=1S/C33H38F2N2O5/c1-19(2)37(20(3)4)18-24-14-23(12-13-26(24)27-16-29(41-6)36-17-28(27)34)31(38)42-25-9-7-8-22(15-25)30(21-10-11-21)33(5,35)32(39)40/h7-9,12-17,19-21,30H,10-11,18H2,1-6H3,(H,39,40)/t30-,33?/m0/s1
InChIKeyJTYDHSGXLVWHRF-JKNLKRECSA-N
XLogP7.04
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.67
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid (CID 155341997) is (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid is COc1cc(-c2ccc(C(=O)Oc3cccc([C@H](C4CC4)C(C)(F)C(=O)O)c3)cc2CN(C(C)C)C(C)C)c(F)cn1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?
The InChIKey is JTYDHSGXLVWHRF-JKNLKRECSA-N. The full InChI is InChI=1S/C33H38F2N2O5/c1-19(2)37(20(3)4)18-24-14-23(12-13-26(24)27-16-29(41-6)36-17-28(27)34)31(38)42-25-9-7-8-22(15-25)30(21-10-11-21)33(5,35)32(39)40/h7-9,12-17,19-21,30H,10-11,18H2,1-6H3,(H,39,40)/t30-,33?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid?
(3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid has a molecular weight of 580.67 g/mol, XLogP of 7.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[3-[3-[[di(propan-2-yl)amino]methyl]-4-(5-fluoro-2-methoxy-4-pyridinyl)benzoyl]oxyphenyl]-2-fluoro-2-methylpropanoic acid is sourced from PubChem (CID 155341997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).