3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol

C24H22ClF3N4O2 — CID 54673909

About 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol

3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol (PubChem CID 54673909) has the molecular formula C24H22ClF3N4O2 and a molecular weight of 490.91 g/mol. Its IUPAC name is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol
• PubChem CID: 54673909
• Molecular Formula: C24H22ClF3N4O2
• Molecular Weight: 490.91 g/mol
• Exact Mass: 490.14
• IUPAC Name: 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol
• SMILES: Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(O)C1
• InChI: InChI=1S/C24H22ClF3N4O2/c1-11(21-20(34-24(27)28)4-3-19(26)22(21)25)17-9-30-23-16(17)5-13(8-29-23)18-10-31-32(12(18)2)14-6-15(33)7-14/h3-5,8-11,14-15,24,33H,6-7H2,1-2H3,(H,29,30)/t11-,14?,15?/m0/s1
• InChIKey: XTNQSWWIAJLPGE-QGLTVNCISA-N
• XLogP: 5.98
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.91
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol?

The IUPAC name of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol (CID 54673909) is 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol.

What is the SMILES notation for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol?

The canonical SMILES for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC(F)F)ccc(F)c4Cl)c3c2)cnn1C1CC(O)C1.

What is the InChIKey of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol?

The InChIKey is XTNQSWWIAJLPGE-QGLTVNCISA-N. The full InChI is InChI=1S/C24H22ClF3N4O2/c1-11(21-20(34-24(27)28)4-3-19(26)22(21)25)17-9-30-23-16(17)5-13(8-29-23)18-10-31-32(12(18)2)14-6-15(33)7-14/h3-5,8-11,14-15,24,33H,6-7H2,1-2H3,(H,29,30)/t11-,14?,15?/m0/s1.

What are the key properties of 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol?

3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol has a molecular weight of 490.91 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 54673909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).