(3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol

C40H44F2N4O4 — CID 146301656

IUPAC(3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)c3C)c2C)ncc1CN1CC[C@@H](O)C1
InChIInChI=1S/C40H44F2N4O4/c1-25-27(15-35(41)37-17-39(49-3)29(19-43-37)21-45-13-11-31(47)23-45)7-5-9-33(25)34-10-6-8-28(26(34)2)16-36(42)38-18-40(50-4)30(20-44-38)22-46-14-12-32(48)24-46/h5-10,15-20,31-32,47-48H,11-14,21-24H2,1-4H3/b35-15-,36-16-/t31-,32-/m1/s1
InChIKeyQDCNVKNBDHDFMX-CIYCNMMHSA-N
MW682.81 g/mol
LogP6.85
Rot. Bonds11

About (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol

(3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol (PubChem CID 146301656) has the molecular formula C40H44F2N4O4 and a molecular weight of 682.81 g/mol. Its IUPAC name is (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
PubChem CID146301656
Molecular FormulaC40H44F2N4O4
Molecular Weight682.81 g/mol
Exact Mass682.33
IUPAC Name(3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol
SMILESCOc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)c3C)c2C)ncc1CN1CC[C@@H](O)C1
InChIInChI=1S/C40H44F2N4O4/c1-25-27(15-35(41)37-17-39(49-3)29(19-43-37)21-45-13-11-31(47)23-45)7-5-9-33(25)34-10-6-8-28(26(34)2)16-36(42)38-18-40(50-4)30(20-44-38)22-46-14-12-32(48)24-46/h5-10,15-20,31-32,47-48H,11-14,21-24H2,1-4H3/b35-15-,36-16-/t31-,32-/m1/s1
InChIKeyQDCNVKNBDHDFMX-CIYCNMMHSA-N
XLogP6.85
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.81
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol (CID 146301656) is (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol is COc1cc(/C(F)=C/c2cccc(-c3cccc(/C=C(\F)c4cc(OC)c(CN5CC[C@@H](O)C5)cn4)c3C)c2C)ncc1CN1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
The InChIKey is QDCNVKNBDHDFMX-CIYCNMMHSA-N. The full InChI is InChI=1S/C40H44F2N4O4/c1-25-27(15-35(41)37-17-39(49-3)29(19-43-37)21-45-13-11-31(47)23-45)7-5-9-33(25)34-10-6-8-28(26(34)2)16-36(42)38-18-40(50-4)30(20-44-38)22-46-14-12-32(48)24-46/h5-10,15-20,31-32,47-48H,11-14,21-24H2,1-4H3/b35-15-,36-16-/t31-,32-/m1/s1.
What are the key properties of (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol?
(3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol has a molecular weight of 682.81 g/mol, XLogP of 6.85, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[6-[(Z)-1-fluoro-2-[3-[3-[(Z)-2-fluoro-2-[5-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-4-methoxy-2-pyridinyl]ethenyl]-2-methylphenyl]-2-methylphenyl]ethenyl]-4-methoxy-3-pyridinyl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 146301656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).