3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol

C25H19ClF4N4O3 — CID 68820299

About 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol

3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol (PubChem CID 68820299) has the molecular formula C25H19ClF4N4O3 and a molecular weight of 534.90 g/mol. Its IUPAC name is 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol
• PubChem CID: 68820299
• Molecular Formula: C25H19ClF4N4O3
• Molecular Weight: 534.90 g/mol
• Exact Mass: 534.11
• IUPAC Name: 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol
• SMILES: OCC(O)Cc1nc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2[nH]ccc2c1Cl
• InChI: InChI=1S/C25H19ClF4N4O3/c26-21-18-7-8-31-22(18)23(33-19(21)10-17(36)12-35)24(37,25(28,29)30)14-1-6-20-13(9-14)11-32-34(20)16-4-2-15(27)3-5-16/h1-9,11,17,31,35-37H,10,12H2
• InChIKey: VLLSCVXQTYFCBW-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.90
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol?

The IUPAC name of 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol (CID 68820299) is 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol.

What is the SMILES notation for 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol?

The canonical SMILES for 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol is OCC(O)Cc1nc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2[nH]ccc2c1Cl.

What is the InChIKey of 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol?

The InChIKey is VLLSCVXQTYFCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19ClF4N4O3/c26-21-18-7-8-31-22(18)23(33-19(21)10-17(36)12-35)24(37,25(28,29)30)14-1-6-20-13(9-14)11-32-34(20)16-4-2-15(27)3-5-16/h1-9,11,17,31,35-37H,10,12H2.

What are the key properties of 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol?

3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol has a molecular weight of 534.90 g/mol, XLogP of 4.39, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-chloro-7-[2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]-1-hydroxyethyl]-1H-pyrrolo[2,3-c]pyridin-5-yl]propane-1,2-diol is sourced from PubChem (CID 68820299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).