2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid

C36H40FN3O5 — CID 118326863

IUPAC2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid
SMILESC=CCOC1(C)CCN(c2c(C(O)C(=O)O)c(C)cn3cc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nc23)CC1
InChIInChI=1S/C36H40FN3O5/c1-6-9-24(4)45-30-20-27(37)12-13-28(30)25-10-8-11-26(19-25)29-22-40-21-23(3)31(33(41)35(42)43)32(34(40)38-29)39-16-14-36(5,15-17-39)44-18-7-2/h6-8,10-13,19-22,24,33,41H,1-2,9,14-18H2,3-5H3,(H,42,43)/t24-,33?/m0/s1
InChIKeyXXXYDDXHXAZPGQ-PPVAYSNCSA-N
MW613.73 g/mol
LogP7.14
Rot. Bonds12

About 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid

2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid (PubChem CID 118326863) has the molecular formula C36H40FN3O5 and a molecular weight of 613.73 g/mol. Its IUPAC name is 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid
PubChem CID118326863
Molecular FormulaC36H40FN3O5
Molecular Weight613.73 g/mol
Exact Mass613.30
IUPAC Name2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid
SMILESC=CCOC1(C)CCN(c2c(C(O)C(=O)O)c(C)cn3cc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nc23)CC1
InChIInChI=1S/C36H40FN3O5/c1-6-9-24(4)45-30-20-27(37)12-13-28(30)25-10-8-11-26(19-25)29-22-40-21-23(3)31(33(41)35(42)43)32(34(40)38-29)39-16-14-36(5,15-17-39)44-18-7-2/h6-8,10-13,19-22,24,33,41H,1-2,9,14-18H2,3-5H3,(H,42,43)/t24-,33?/m0/s1
InChIKeyXXXYDDXHXAZPGQ-PPVAYSNCSA-N
XLogP7.14
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.73
LogP ≤ 57.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid?
The IUPAC name of 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid (CID 118326863) is 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid is C=CCOC1(C)CCN(c2c(C(O)C(=O)O)c(C)cn3cc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)nc23)CC1.
What is the InChIKey of 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid?
The InChIKey is XXXYDDXHXAZPGQ-PPVAYSNCSA-N. The full InChI is InChI=1S/C36H40FN3O5/c1-6-9-24(4)45-30-20-27(37)12-13-28(30)25-10-8-11-26(19-25)29-22-40-21-23(3)31(33(41)35(42)43)32(34(40)38-29)39-16-14-36(5,15-17-39)44-18-7-2/h6-8,10-13,19-22,24,33,41H,1-2,9,14-18H2,3-5H3,(H,42,43)/t24-,33?/m0/s1.
What are the key properties of 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid?
2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid has a molecular weight of 613.73 g/mol, XLogP of 7.14, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-8-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-7-yl]-2-hydroxyacetic acid is sourced from PubChem (CID 118326863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).