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

C27H25ClF2N2O3 — CID 71209435

IUPAC2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccc(Cl)cc2F)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H25ClF2N2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(19-10-7-17(28)13-21(19)30)20-11-12-32(25(20)31-15)14-16-5-8-18(29)9-6-16/h5-13,24H,14H2,1-4H3,(H,33,34)
InChIKeyKVKPTRUIOUITKD-UHFFFAOYSA-N
MW498.96 g/mol
LogP6.93
Rot. Bonds6

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

2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209435) has the molecular formula C27H25ClF2N2O3 and a molecular weight of 498.96 g/mol. Its IUPAC name is 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209435
Molecular FormulaC27H25ClF2N2O3
Molecular Weight498.96 g/mol
Exact Mass498.15
IUPAC Name2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccc(Cl)cc2F)c1C(OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H25ClF2N2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(19-10-7-17(28)13-21(19)30)20-11-12-32(25(20)31-15)14-16-5-8-18(29)9-6-16/h5-13,24H,14H2,1-4H3,(H,33,34)
InChIKeyKVKPTRUIOUITKD-UHFFFAOYSA-N
XLogP6.93
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)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 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209435) is 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)cc2)c(-c2ccc(Cl)cc2F)c1C(OC(C)(C)C)C(=O)O.
What is the InChIKey of 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is KVKPTRUIOUITKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(19-10-7-17(28)13-21(19)30)20-11-12-32(25(20)31-15)14-16-5-8-18(29)9-6-16/h5-13,24H,14H2,1-4H3,(H,33,34).
What are the key properties of 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 498.96 g/mol, XLogP of 6.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-2-fluorophenyl)-1-[(4-fluorophenyl)methyl]-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).