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

C25H25Cl2FN4O — CID 54674360

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

4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol (PubChem CID 54674360) has the molecular formula C25H25Cl2FN4O and a molecular weight of 487.41 g/mol. Its IUPAC name is 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
• PubChem CID: 54674360
• Molecular Formula: C25H25Cl2FN4O
• Molecular Weight: 487.41 g/mol
• Exact Mass: 486.14
• IUPAC Name: 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol
• SMILES: Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(Cl)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
• InChI: InChI=1S/C25H25Cl2FN4O/c1-13(23-21(26)7-8-22(28)24(23)27)19-11-30-25-18(19)9-15(10-29-25)20-12-31-32(14(20)2)16-3-5-17(33)6-4-16/h7-13,16-17,33H,3-6H2,1-2H3,(H,29,30)/t13-,16?,17?/m0/s1
• InChIKey: SAYWJYIIIXNROR-IGEOTXOUSA-N
• XLogP: 6.81
• TPSA: 66.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.41
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol (CID 54674360) is 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol is Cc1c(-c2cnc3[nH]cc([C@H](C)c4c(Cl)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.

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

The InChIKey is SAYWJYIIIXNROR-IGEOTXOUSA-N. The full InChI is InChI=1S/C25H25Cl2FN4O/c1-13(23-21(26)7-8-22(28)24(23)27)19-11-30-25-18(19)9-15(10-29-25)20-12-31-32(14(20)2)16-3-5-17(33)6-4-16/h7-13,16-17,33H,3-6H2,1-2H3,(H,29,30)/t13-,16?,17?/m0/s1.

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

4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 487.41 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methylpyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 54674360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).