(2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C41H54FN3O5 — CID 86300176

IUPAC(2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3nc(-c4cccc(-c5c(O[C@@H](C)CCC)ccc(C)c5F)c4)cc23)CC1
InChIInChI=1S/C41H54FN3O5/c1-10-13-28(5)49-33-17-16-26(3)36(42)35(33)30-15-12-14-29(23-30)31-24-32-37(44-20-18-41(9,19-21-44)48-22-11-2)34(27(4)25-45(32)43-31)38(39(46)47)50-40(6,7)8/h12,14-17,23-25,28,38H,10-11,13,18-22H2,1-9H3,(H,46,47)/t28-,38-/m0/s1
InChIKeyWRFUXBIIMNVOGZ-SNFDCCKOSA-N
MW687.90 g/mol
LogP9.72
Rot. Bonds13

About (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 86300176) has the molecular formula C41H54FN3O5 and a molecular weight of 687.90 g/mol. Its IUPAC name is (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID86300176
Molecular FormulaC41H54FN3O5
Molecular Weight687.90 g/mol
Exact Mass687.40
IUPAC Name(2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCCCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3nc(-c4cccc(-c5c(O[C@@H](C)CCC)ccc(C)c5F)c4)cc23)CC1
InChIInChI=1S/C41H54FN3O5/c1-10-13-28(5)49-33-17-16-26(3)36(42)35(33)30-15-12-14-29(23-30)31-24-32-37(44-20-18-41(9,19-21-44)48-22-11-2)34(27(4)25-45(32)43-31)38(39(46)47)50-40(6,7)8/h12,14-17,23-25,28,38H,10-11,13,18-22H2,1-9H3,(H,46,47)/t28-,38-/m0/s1
InChIKeyWRFUXBIIMNVOGZ-SNFDCCKOSA-N
XLogP9.72
TPSA85.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.90
LogP ≤ 59.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 86300176) is (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is CCCOC1(C)CCN(c2c([C@H](OC(C)(C)C)C(=O)O)c(C)cn3nc(-c4cccc(-c5c(O[C@@H](C)CCC)ccc(C)c5F)c4)cc23)CC1.
What is the InChIKey of (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is WRFUXBIIMNVOGZ-SNFDCCKOSA-N. The full InChI is InChI=1S/C41H54FN3O5/c1-10-13-28(5)49-33-17-16-26(3)36(42)35(33)30-15-12-14-29(23-30)31-24-32-37(44-20-18-41(9,19-21-44)48-22-11-2)34(27(4)25-45(32)43-31)38(39(46)47)50-40(6,7)8/h12,14-17,23-25,28,38H,10-11,13,18-22H2,1-9H3,(H,46,47)/t28-,38-/m0/s1.
What are the key properties of (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 687.90 g/mol, XLogP of 9.72, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[3-[2-fluoro-3-methyl-6-[(2S)-pentan-2-yl]oxyphenyl]phenyl]-6-methyl-4-(4-methyl-4-propoxypiperidin-1-yl)pyrazolo[1,5-a]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 86300176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).