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

C27H30F2N2O3 — CID 71209182

IUPAC(2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(C2=CCCCC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H30F2N2O3/c1-16-22(24(26(32)33)34-27(2,3)4)23(18-8-6-5-7-9-18)19-12-13-31(25(19)30-16)15-17-10-11-20(28)21(29)14-17/h8,10-14,24H,5-7,9,15H2,1-4H3,(H,32,33)/t24-/m0/s1
InChIKeyODAVEPKLNCENIN-DEOSSOPVSA-N
MW468.54 g/mol
LogP6.57
Rot. Bonds6

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

(2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209182) has the molecular formula C27H30F2N2O3 and a molecular weight of 468.54 g/mol. Its IUPAC name is (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209182
Molecular FormulaC27H30F2N2O3
Molecular Weight468.54 g/mol
Exact Mass468.22
IUPAC Name(2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(C2=CCCCC2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H30F2N2O3/c1-16-22(24(26(32)33)34-27(2,3)4)23(18-8-6-5-7-9-18)19-12-13-31(25(19)30-16)15-17-10-11-20(28)21(29)14-17/h8,10-14,24H,5-7,9,15H2,1-4H3,(H,32,33)/t24-/m0/s1
InChIKeyODAVEPKLNCENIN-DEOSSOPVSA-N
XLogP6.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.54
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[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-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209182) is (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)c(F)c2)c(C2=CCCCC2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is ODAVEPKLNCENIN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H30F2N2O3/c1-16-22(24(26(32)33)34-27(2,3)4)23(18-8-6-5-7-9-18)19-12-13-31(25(19)30-16)15-17-10-11-20(28)21(29)14-17/h8,10-14,24H,5-7,9,15H2,1-4H3,(H,32,33)/t24-/m0/s1.
What are the key properties of (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 468.54 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(cyclohexen-1-yl)-1-[(3,4-difluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).