methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate

C30H30F4INO3 — CID 118638073

IUPACmethyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate
SMILES[3H]C[C@H](Cc1cc(C(C2CC2)[C@H](C)C(=O)OC)ccc1I)c1ccc(-c2cc(OC)ccc2F)nc1C(F)(F)F
InChIInChI=1S/C30H30F4INO3/c1-16(13-20-14-19(7-11-25(20)35)27(18-5-6-18)17(2)29(37)39-4)22-9-12-26(36-28(22)30(32,33)34)23-15-21(38-3)8-10-24(23)31/h7-12,14-18,27H,5-6,13H2,1-4H3/t16-,17+,27?/m1/s1/i1T
InChIKeyLJZVKECVPRQZAY-NGUFQIQRSA-N
MW657.48 g/mol
LogP8.17
Rot. Bonds10

About methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate

methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate (PubChem CID 118638073) has the molecular formula C30H30F4INO3 and a molecular weight of 657.48 g/mol. Its IUPAC name is methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate
PubChem CID118638073
Molecular FormulaC30H30F4INO3
Molecular Weight657.48 g/mol
Exact Mass657.13
IUPAC Namemethyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate
SMILES[3H]C[C@H](Cc1cc(C(C2CC2)[C@H](C)C(=O)OC)ccc1I)c1ccc(-c2cc(OC)ccc2F)nc1C(F)(F)F
InChIInChI=1S/C30H30F4INO3/c1-16(13-20-14-19(7-11-25(20)35)27(18-5-6-18)17(2)29(37)39-4)22-9-12-26(36-28(22)30(32,33)34)23-15-21(38-3)8-10-24(23)31/h7-12,14-18,27H,5-6,13H2,1-4H3/t16-,17+,27?/m1/s1/i1T
InChIKeyLJZVKECVPRQZAY-NGUFQIQRSA-N
XLogP8.17
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.48
LogP ≤ 58.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate (CID 118638073) is methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate is [3H]C[C@H](Cc1cc(C(C2CC2)[C@H](C)C(=O)OC)ccc1I)c1ccc(-c2cc(OC)ccc2F)nc1C(F)(F)F.
What is the InChIKey of methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate?
The InChIKey is LJZVKECVPRQZAY-NGUFQIQRSA-N. The full InChI is InChI=1S/C30H30F4INO3/c1-16(13-20-14-19(7-11-25(20)35)27(18-5-6-18)17(2)29(37)39-4)22-9-12-26(36-28(22)30(32,33)34)23-15-21(38-3)8-10-24(23)31/h7-12,14-18,27H,5-6,13H2,1-4H3/t16-,17+,27?/m1/s1/i1T.
What are the key properties of methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate?
methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate has a molecular weight of 657.48 g/mol, XLogP of 8.17, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-cyclopropyl-3-[3-[(2R)-2-[6-(2-fluoro-5-methoxyphenyl)-2-(trifluoromethyl)-3-pyridinyl]-3-tritiopropyl]-4-iodophenyl]-2-methylpropanoate is sourced from PubChem (CID 118638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).