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

C25H28ClFN4O2 — CID 54673079

About 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 54673079) 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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 54673079
• 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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: CCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC)ccc(F)c4Cl)c3c2)cnn1CC(C)(C)O
• InChI: InChI=1S/C25H28ClFN4O2/c1-6-20-18(12-30-31(20)13-25(3,4)32)15-9-16-17(11-29-24(16)28-10-15)14(2)22-21(33-5)8-7-19(27)23(22)26/h7-12,14,32H,6,13H2,1-5H3,(H,28,29)/t14-/m0/s1
• InChIKey: IRTAZEDSWZIERP-AWEZNQCLSA-N
• XLogP: 5.71
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.71
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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol (CID 54673079) is 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol is CCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC)ccc(F)c4Cl)c3c2)cnn1CC(C)(C)O.

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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is IRTAZEDSWZIERP-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H28ClFN4O2/c1-6-20-18(12-30-31(20)13-25(3,4)32)15-9-16-17(11-29-24(16)28-10-15)14(2)22-21(33-5)8-7-19(27)23(22)26/h7-12,14,32H,6,13H2,1-5H3,(H,28,29)/t14-/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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 470.98 g/mol, XLogP of 5.71, 7 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]-5-ethylpyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 54673079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).