(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C26H29ClN4O3 — CID 71576405

IUPAC(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2Cc2ccn[nH]2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H29ClN4O3/c1-14-16(3)31(13-19-11-12-28-30-19)24-20(14)22(17-7-9-18(27)10-8-17)21(15(2)29-24)23(25(32)33)34-26(4,5)6/h7-12,23H,13H2,1-6H3,(H,28,30)(H,32,33)/t23-/m0/s1
InChIKeyOQFKJEJROJMERW-QHCPKHFHSA-N
MW481.00 g/mol
LogP5.99
Rot. Bonds6

About (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 71576405) has the molecular formula C26H29ClN4O3 and a molecular weight of 481.00 g/mol. Its IUPAC name is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

Compound Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
PubChem CID71576405
Molecular FormulaC26H29ClN4O3
Molecular Weight481.00 g/mol
Exact Mass480.19
IUPAC Name(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
SMILESCc1nc2c(c(C)c(C)n2Cc2ccn[nH]2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O
InChIInChI=1S/C26H29ClN4O3/c1-14-16(3)31(13-19-11-12-28-30-19)24-20(14)22(17-7-9-18(27)10-8-17)21(15(2)29-24)23(25(32)33)34-26(4,5)6/h7-12,23H,13H2,1-6H3,(H,28,30)(H,32,33)/t23-/m0/s1
InChIKeyOQFKJEJROJMERW-QHCPKHFHSA-N
XLogP5.99
TPSA93.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)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-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The IUPAC name of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 71576405) is (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.
What is the SMILES notation for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The canonical SMILES for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc2c(c(C)c(C)n2Cc2ccn[nH]2)c(-c2ccc(Cl)cc2)c1[C@H](OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
The InChIKey is OQFKJEJROJMERW-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29ClN4O3/c1-14-16(3)31(13-19-11-12-28-30-19)24-20(14)22(17-7-9-18(27)10-8-17)21(15(2)29-24)23(25(32)33)34-26(4,5)6/h7-12,23H,13H2,1-6H3,(H,28,30)(H,32,33)/t23-/m0/s1.
What are the key properties of (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?
(2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 481.00 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(4-chlorophenyl)-2,3,6-trimethyl-1-(1H-pyrazol-5-ylmethyl)pyrrolo[2,3-b]pyridin-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 71576405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).