(3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

C40H46FN7O4 — CID 89221514

IUPAC(3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC=C(c1ccc(F)c(OCCO)c1)c1cc(NC(=O)[C@]2(CN)CCN(CC(=O)N3CCC(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1NC
InChIInChI=1S/C40H46FN7O4/c1-27(31-8-10-34(41)36(22-31)52-21-20-49)33-23-32(9-11-35(33)43-2)46-39(51)40(25-42)14-19-47(26-40)24-37(50)48-17-12-29(13-18-48)28-4-6-30(7-5-28)38-44-15-3-16-45-38/h3-11,15-16,22-23,29,43,49H,1,12-14,17-21,24-26,42H2,2H3,(H,46,51)/t40-/m0/s1
InChIKeyXILFVGMBBLCRTA-FAIXQHPJSA-N
MW707.85 g/mol
LogP4.75
Rot. Bonds13

About (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide

(3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (PubChem CID 89221514) has the molecular formula C40H46FN7O4 and a molecular weight of 707.85 g/mol. Its IUPAC name is (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
PubChem CID89221514
Molecular FormulaC40H46FN7O4
Molecular Weight707.85 g/mol
Exact Mass707.36
IUPAC Name(3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide
SMILESC=C(c1ccc(F)c(OCCO)c1)c1cc(NC(=O)[C@]2(CN)CCN(CC(=O)N3CCC(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1NC
InChIInChI=1S/C40H46FN7O4/c1-27(31-8-10-34(41)36(22-31)52-21-20-49)33-23-32(9-11-35(33)43-2)46-39(51)40(25-42)14-19-47(26-40)24-37(50)48-17-12-29(13-18-48)28-4-6-30(7-5-28)38-44-15-3-16-45-38/h3-11,15-16,22-23,29,43,49H,1,12-14,17-21,24-26,42H2,2H3,(H,46,51)/t40-/m0/s1
InChIKeyXILFVGMBBLCRTA-FAIXQHPJSA-N
XLogP4.75
TPSA145.94 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.85
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide (CID 89221514) is (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is C=C(c1ccc(F)c(OCCO)c1)c1cc(NC(=O)[C@]2(CN)CCN(CC(=O)N3CCC(c4ccc(-c5ncccn5)cc4)CC3)C2)ccc1NC.
What is the InChIKey of (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
The InChIKey is XILFVGMBBLCRTA-FAIXQHPJSA-N. The full InChI is InChI=1S/C40H46FN7O4/c1-27(31-8-10-34(41)36(22-31)52-21-20-49)33-23-32(9-11-35(33)43-2)46-39(51)40(25-42)14-19-47(26-40)24-37(50)48-17-12-29(13-18-48)28-4-6-30(7-5-28)38-44-15-3-16-45-38/h3-11,15-16,22-23,29,43,49H,1,12-14,17-21,24-26,42H2,2H3,(H,46,51)/t40-/m0/s1.
What are the key properties of (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide?
(3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide has a molecular weight of 707.85 g/mol, XLogP of 4.75, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(aminomethyl)-N-[3-[1-[4-fluoro-3-(2-hydroxyethoxy)phenyl]ethenyl]-4-(methylamino)phenyl]-1-[2-oxo-2-[4-(4-pyrimidin-2-ylphenyl)piperidin-1-yl]ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 89221514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).