2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H49F2N3O5 — CID 118308823

IUPAC2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)c(C)c3nc(-c4cccc(-c5cc(F)c(F)cc5O[C@@H](C)CC=C)c4)cn23)CC1
InChIInChI=1S/C41H49F2N3O5/c1-10-13-25(3)50-34-23-32(43)31(42)22-30(34)28-14-12-15-29(21-28)33-24-46-37(44-33)27(5)26(4)35(36(39(47)48)51-40(6,7)8)38(46)45-18-16-41(9,17-19-45)49-20-11-2/h10-12,14-15,21-25,36H,1-2,13,16-20H2,3-9H3,(H,47,48)/t25-,36?/m0/s1
InChIKeyFQADHESHWRBJHX-XFCCSEHESA-N
MW701.85 g/mol
LogP9.41
Rot. Bonds13

About 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 118308823) has the molecular formula C41H49F2N3O5 and a molecular weight of 701.85 g/mol. Its IUPAC name is 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID118308823
Molecular FormulaC41H49F2N3O5
Molecular Weight701.85 g/mol
Exact Mass701.36
IUPAC Name2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESC=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)c(C)c3nc(-c4cccc(-c5cc(F)c(F)cc5O[C@@H](C)CC=C)c4)cn23)CC1
InChIInChI=1S/C41H49F2N3O5/c1-10-13-25(3)50-34-23-32(43)31(42)22-30(34)28-14-12-15-29(21-28)33-24-46-37(44-33)27(5)26(4)35(36(39(47)48)51-40(6,7)8)38(46)45-18-16-41(9,17-19-45)49-20-11-2/h10-12,14-15,21-25,36H,1-2,13,16-20H2,3-9H3,(H,47,48)/t25-,36?/m0/s1
InChIKeyFQADHESHWRBJHX-XFCCSEHESA-N
XLogP9.41
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.85
LogP ≤ 59.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 118308823) is 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)O)c(C)c(C)c3nc(-c4cccc(-c5cc(F)c(F)cc5O[C@@H](C)CC=C)c4)cn23)CC1.
What is the InChIKey of 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is FQADHESHWRBJHX-XFCCSEHESA-N. The full InChI is InChI=1S/C41H49F2N3O5/c1-10-13-25(3)50-34-23-32(43)31(42)22-30(34)28-14-12-15-29(21-28)33-24-46-37(44-33)27(5)26(4)35(36(39(47)48)51-40(6,7)8)38(46)45-18-16-41(9,17-19-45)49-20-11-2/h10-12,14-15,21-25,36H,1-2,13,16-20H2,3-9H3,(H,47,48)/t25-,36?/m0/s1.
What are the key properties of 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 701.85 g/mol, XLogP of 9.41, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[4,5-difluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-7,8-dimethyl-5-(4-methyl-4-prop-2-enoxypiperidin-1-yl)imidazo[1,2-a]pyridin-6-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 118308823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).