1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C24H16ClF4N5O — CID 59437199

About 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 59437199) has the molecular formula C24H16ClF4N5O and a molecular weight of 501.87 g/mol. Its IUPAC name is 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

• Compound Name: 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
• PubChem CID: 59437199
• Molecular Formula: C24H16ClF4N5O
• Molecular Weight: 501.87 g/mol
• Exact Mass: 501.10
• IUPAC Name: 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
• SMILES: C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21
• InChI: InChI=1S/C24H16ClF4N5O/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17/h2-8,10-13,35H,1,9H2
• InChIKey: OBXCJEVJELBQOX-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 68.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.87
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

The IUPAC name of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 59437199) is 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

What is the SMILES notation for 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

The canonical SMILES for 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is C=CCn1cc(C(O)(c2ccc3c(cnn3-c3ccc(F)cc3)c2)C(F)(F)F)c2ncnc(Cl)c21.

What is the InChIKey of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

The InChIKey is OBXCJEVJELBQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16ClF4N5O/c1-2-9-33-12-18(20-21(33)22(25)31-13-30-20)23(35,24(27,28)29)15-3-8-19-14(10-15)11-32-34(19)17-6-4-16(26)5-7-17/h2-8,10-13,35H,1,9H2.

What are the key properties of 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?

1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 501.87 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-5-prop-2-enylpyrrolo[3,2-d]pyrimidin-7-yl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 59437199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).