(2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C28H28F2N2O3 — CID 71209036

IUPAC(2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cc(F)ccc2F)cc1
InChIInChI=1S/C28H28F2N2O3/c1-16-6-8-18(9-7-16)24-21-12-13-32(15-19-14-20(29)10-11-22(19)30)26(21)31-17(2)23(24)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34)/t25-/m0/s1
InChIKeyXSHPRSCOPYEHFF-VWLOTQADSA-N
MW478.54 g/mol
LogP6.59
Rot. Bonds6

About (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209036) has the molecular formula C28H28F2N2O3 and a molecular weight of 478.54 g/mol. Its IUPAC name is (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209036
Molecular FormulaC28H28F2N2O3
Molecular Weight478.54 g/mol
Exact Mass478.21
IUPAC Name(2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cc(F)ccc2F)cc1
InChIInChI=1S/C28H28F2N2O3/c1-16-6-8-18(9-7-16)24-21-12-13-32(15-19-14-20(29)10-11-22(19)30)26(21)31-17(2)23(24)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34)/t25-/m0/s1
InChIKeyXSHPRSCOPYEHFF-VWLOTQADSA-N
XLogP6.59
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.54
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]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-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209036) is (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1ccc(-c2c([C@H](OC(C)(C)C)C(=O)O)c(C)nc3c2ccn3Cc2cc(F)ccc2F)cc1.
What is the InChIKey of (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is XSHPRSCOPYEHFF-VWLOTQADSA-N. The full InChI is InChI=1S/C28H28F2N2O3/c1-16-6-8-18(9-7-16)24-21-12-13-32(15-19-14-20(29)10-11-22(19)30)26(21)31-17(2)23(24)25(27(33)34)35-28(3,4)5/h6-14,25H,15H2,1-5H3,(H,33,34)/t25-/m0/s1.
What are the key properties of (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 478.54 g/mol, XLogP of 6.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-[(2,5-difluorophenyl)methyl]-6-methyl-4-(4-methylphenyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).