(2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol

C24H24ClF3N4O3 — CID 54674208

About (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (PubChem CID 54674208) has the molecular formula C24H24ClF3N4O3 and a molecular weight of 508.93 g/mol. Its IUPAC name is (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
• PubChem CID: 54674208
• Molecular Formula: C24H24ClF3N4O3
• Molecular Weight: 508.93 g/mol
• Exact Mass: 508.15
• IUPAC Name: (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol
• SMILES: Cc1nn(C[C@@H](O)CO)c(C)c1-c1cnc2[nH]cc([C@H](C)c3c(OC(F)F)ccc(F)c3Cl)c2c1
• InChI: InChI=1S/C24H24ClF3N4O3/c1-11(20-19(35-24(27)28)5-4-18(26)22(20)25)17-8-30-23-16(17)6-14(7-29-23)21-12(2)31-32(13(21)3)9-15(34)10-33/h4-8,11,15,24,33-34H,9-10H2,1-3H3,(H,29,30)/t11-,15+/m0/s1
• InChIKey: XNPQTWGUWPQXON-XHDPSFHLSA-N
• XLogP: 4.94
• TPSA: 96.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.93
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol (CID 54674208) is (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol.

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

The canonical SMILES for (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is Cc1nn(C[C@@H](O)CO)c(C)c1-c1cnc2[nH]cc([C@H](C)c3c(OC(F)F)ccc(F)c3Cl)c2c1.

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

The InChIKey is XNPQTWGUWPQXON-XHDPSFHLSA-N. The full InChI is InChI=1S/C24H24ClF3N4O3/c1-11(20-19(35-24(27)28)5-4-18(26)22(20)25)17-8-30-23-16(17)6-14(7-29-23)21-12(2)31-32(13(21)3)9-15(34)10-33/h4-8,11,15,24,33-34H,9-10H2,1-3H3,(H,29,30)/t11-,15+/m0/s1.

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

(2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol has a molecular weight of 508.93 g/mol, XLogP of 4.94, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[3-[(1S)-1-[2-chloro-6-(difluoromethoxy)-3-fluorophenyl]ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethylpyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 54674208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).