1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol

C25H28ClFN4O2 — CID 54673249

About 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol

1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 54673249) has the molecular formula C25H28ClFN4O2 and a molecular weight of 470.98 g/mol. Its IUPAC name is 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 54673249
• Molecular Formula: C25H28ClFN4O2
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.19
• IUPAC Name: 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(CC(C)(C)O)c3C)cc12
• InChI: InChI=1S/C25H28ClFN4O2/c1-13(21-20(33-6)8-7-19(27)23(21)26)18-11-29-24-17(18)9-16(10-28-24)22-14(2)30-31(15(22)3)12-25(4,5)32/h7-11,13,32H,12H2,1-6H3,(H,28,29)/t13-/m0/s1
• InChIKey: KUYMUQRWHGBZPB-ZDUSSCGKSA-N
• XLogP: 5.77
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?

The IUPAC name of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol (CID 54673249) is 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?

The canonical SMILES for 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(CC(C)(C)O)c3C)cc12.

What is the InChIKey of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is KUYMUQRWHGBZPB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-13(21-20(33-6)8-7-19(27)23(21)26)18-11-29-24-17(18)9-16(10-28-24)22-14(2)30-31(15(22)3)12-25(4,5)32/h7-11,13,32H,12H2,1-6H3,(H,28,29)/t13-/m0/s1.

What are the key properties of 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol?

1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 470.98 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 54673249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).