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

C27H25Cl2FN2O3 — CID 71209296

IUPAC(2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H25Cl2FN2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(16-5-8-18(28)9-6-16)20-11-12-32(25(20)31-15)14-17-7-10-19(30)13-21(17)29/h5-13,24H,14H2,1-4H3,(H,33,34)/t24-/m0/s1
InChIKeyBAIPXPNKBDVJQB-DEOSSOPVSA-N
MW515.41 g/mol
LogP7.45
Rot. Bonds6

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

(2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71209296) has the molecular formula C27H25Cl2FN2O3 and a molecular weight of 515.41 g/mol. Its IUPAC name is (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71209296
Molecular FormulaC27H25Cl2FN2O3
Molecular Weight515.41 g/mol
Exact Mass514.12
IUPAC Name(2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C27H25Cl2FN2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(16-5-8-18(28)9-6-16)20-11-12-32(25(20)31-15)14-17-7-10-19(30)13-21(17)29/h5-13,24H,14H2,1-4H3,(H,33,34)/t24-/m0/s1
InChIKeyBAIPXPNKBDVJQB-DEOSSOPVSA-N
XLogP7.45
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.41
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-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-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71209296) is (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(ccn2Cc2ccc(F)cc2Cl)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is BAIPXPNKBDVJQB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H25Cl2FN2O3/c1-15-22(24(26(33)34)35-27(2,3)4)23(16-5-8-18(28)9-6-16)20-11-12-32(25(20)31-15)14-17-7-10-19(30)13-21(17)29/h5-13,24H,14H2,1-4H3,(H,33,34)/t24-/m0/s1.
What are the key properties of (2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[1-[(2-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 515.41 g/mol, XLogP of 7.45, 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-chloro-4-fluorophenyl)methyl]-4-(4-chlorophenyl)-6-methylpyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71209296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).