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

C27H30ClFN4O2 — CID 54673250

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

4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol (PubChem CID 54673250) has the molecular formula C27H30ClFN4O2 and a molecular weight of 497.01 g/mol. Its IUPAC name is 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol
• PubChem CID: 54673250
• Molecular Formula: C27H30ClFN4O2
• Molecular Weight: 497.01 g/mol
• Exact Mass: 496.20
• IUPAC Name: 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol
• SMILES: COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C4CCC(O)CC4)c3C)cc12
• InChI: InChI=1S/C27H30ClFN4O2/c1-14(24-23(35-4)10-9-22(29)26(24)28)21-13-31-27-20(21)11-17(12-30-27)25-15(2)32-33(16(25)3)18-5-7-19(34)8-6-18/h9-14,18-19,34H,5-8H2,1-4H3,(H,30,31)/t14-,18?,19?/m0/s1
• InChIKey: FOGDKDLAHXWGQQ-YCMKEVRSSA-N
• XLogP: 6.47
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.01
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol (CID 54673250) is 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol.

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

The canonical SMILES for 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3c(C)nn(C4CCC(O)CC4)c3C)cc12.

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

The InChIKey is FOGDKDLAHXWGQQ-YCMKEVRSSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-14(24-23(35-4)10-9-22(29)26(24)28)21-13-31-27-20(21)11-17(12-30-27)25-15(2)32-33(16(25)3)18-5-7-19(34)8-6-18/h9-14,18-19,34H,5-8H2,1-4H3,(H,30,31)/t14-,18?,19?/m0/s1.

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

4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 497.01 g/mol, XLogP of 6.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 54673250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).