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

C24H23ClF4N4O2 — CID 54675130

About 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (PubChem CID 54675130) has the molecular formula C24H23ClF4N4O2 and a molecular weight of 510.92 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]-3-(trifluoromethyl)pyrazol-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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
• PubChem CID: 54675130
• Molecular Formula: C24H23ClF4N4O2
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.14
• IUPAC Name: 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol
• SMILES: COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(CC(C)(C)O)nc3C(F)(F)F)cc12
• InChI: InChI=1S/C24H23ClF4N4O2/c1-12(19-18(35-4)6-5-17(26)20(19)25)15-9-31-22-14(15)7-13(8-30-22)16-10-33(11-23(2,3)34)32-21(16)24(27,28)29/h5-10,12,34H,11H2,1-4H3,(H,30,31)/t12-/m0/s1
• InChIKey: YGFUQEBBCYJZRR-LBPRGKRZSA-N
• XLogP: 6.17
• TPSA: 75.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	6.17
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]-3-(trifluoromethyl)pyrazol-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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol (CID 54675130) is 1-[4-[3-[(1S)-1-(2-chloro-3-fluoro-6-methoxyphenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-(trifluoromethyl)pyrazol-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]-3-(trifluoromethyl)pyrazol-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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is COc1ccc(F)c(Cl)c1[C@@H](C)c1c[nH]c2ncc(-c3cn(CC(C)(C)O)nc3C(F)(F)F)cc12.

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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol?

The InChIKey is YGFUQEBBCYJZRR-LBPRGKRZSA-N. The full InChI is InChI=1S/C24H23ClF4N4O2/c1-12(19-18(35-4)6-5-17(26)20(19)25)15-9-31-22-14(15)7-13(8-30-22)16-10-33(11-23(2,3)34)32-21(16)24(27,28)29/h5-10,12,34H,11H2,1-4H3,(H,30,31)/t12-/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]-3-(trifluoromethyl)pyrazol-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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol has a molecular weight of 510.92 g/mol, XLogP of 6.17, 6 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]-3-(trifluoromethyl)pyrazol-1-yl]-2-methylpropan-2-ol is sourced from PubChem (CID 54675130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).