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

C27H30ClFN4O2 — CID 54674831

About 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol (PubChem CID 54674831) 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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol
• PubChem CID: 54674831
• 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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol
• SMILES: CCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1
• InChI: InChI=1S/C27H30ClFN4O2/c1-4-23-21(14-32-33(23)17-5-7-18(34)8-6-17)16-11-19-20(13-31-27(19)30-12-16)15(2)25-24(35-3)10-9-22(29)26(25)28/h9-15,17-18,34H,4-8H2,1-3H3,(H,30,31)/t15-,17?,18?/m0/s1
• InChIKey: SFYUCUFNMPYOFY-ZLPCBKJTSA-N
• XLogP: 6.42
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.01
LogP ≤ 5	6.42
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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol (CID 54674831) is 4-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-ethylpyrazol-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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol is CCc1c(-c2cnc3[nH]cc([C@H](C)c4c(OC)ccc(F)c4Cl)c3c2)cnn1C1CCC(O)CC1.

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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol?

The InChIKey is SFYUCUFNMPYOFY-ZLPCBKJTSA-N. The full InChI is InChI=1S/C27H30ClFN4O2/c1-4-23-21(14-32-33(23)17-5-7-18(34)8-6-17)16-11-19-20(13-31-27(19)30-12-16)15(2)25-24(35-3)10-9-22(29)26(25)28/h9-15,17-18,34H,4-8H2,1-3H3,(H,30,31)/t15-,17?,18?/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]-5-ethylpyrazol-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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol has a molecular weight of 497.01 g/mol, XLogP of 6.42, 6 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]-5-ethylpyrazol-1-yl]cyclohexan-1-ol is sourced from PubChem (CID 54674831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).