methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

C41H50FN3O5 — CID 118678119

IUPACmethyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OC)c(C)cn3nc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)cc23)CC1
InChIInChI=1S/C41H50FN3O5/c1-10-13-28(4)49-35-24-31(42)16-17-32(35)29-14-12-15-30(23-29)33-25-34-37(44-20-18-41(8,19-21-44)48-22-11-2)36(27(3)26-45(34)43-33)38(39(46)47-9)50-40(5,6)7/h10-12,14-17,23-26,28,38H,1-2,13,18-22H2,3-9H3/t28-,38?/m0/s1
InChIKeyQLATYUYKYHKWBB-XRTOLJPQSA-N
MW683.87 g/mol
LogP9.05
Rot. Bonds13

About methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate

methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 118678119) has the molecular formula C41H50FN3O5 and a molecular weight of 683.87 g/mol. Its IUPAC name is methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID118678119
Molecular FormulaC41H50FN3O5
Molecular Weight683.87 g/mol
Exact Mass683.37
IUPAC Namemethyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESC=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OC)c(C)cn3nc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)cc23)CC1
InChIInChI=1S/C41H50FN3O5/c1-10-13-28(4)49-35-24-31(42)16-17-32(35)29-14-12-15-30(23-29)33-25-34-37(44-20-18-41(8,19-21-44)48-22-11-2)36(27(3)26-45(34)43-33)38(39(46)47-9)50-40(5,6)7/h10-12,14-17,23-26,28,38H,1-2,13,18-22H2,3-9H3/t28-,38?/m0/s1
InChIKeyQLATYUYKYHKWBB-XRTOLJPQSA-N
XLogP9.05
TPSA74.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.87
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate (CID 118678119) is methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is C=CCOC1(C)CCN(c2c(C(OC(C)(C)C)C(=O)OC)c(C)cn3nc(-c4cccc(-c5ccc(F)cc5O[C@@H](C)CC=C)c4)cc23)CC1.
What is the InChIKey of methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is QLATYUYKYHKWBB-XRTOLJPQSA-N. The full InChI is InChI=1S/C41H50FN3O5/c1-10-13-28(4)49-35-24-31(42)16-17-32(35)29-14-12-15-30(23-29)33-25-34-37(44-20-18-41(8,19-21-44)48-22-11-2)36(27(3)26-45(34)43-33)38(39(46)47-9)50-40(5,6)7/h10-12,14-17,23-26,28,38H,1-2,13,18-22H2,3-9H3/t28-,38?/m0/s1.
What are the key properties of methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 683.87 g/mol, XLogP of 9.05, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[3-[4-fluoro-2-[(2S)-pent-4-en-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-prop-2-enoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 118678119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).