(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol

C26H23ClF3N9O — CID 118032980

About (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol

(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol (PubChem CID 118032980) has the molecular formula C26H23ClF3N9O and a molecular weight of 569.98 g/mol. Its IUPAC name is (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol
• PubChem CID: 118032980
• Molecular Formula: C26H23ClF3N9O
• Molecular Weight: 569.98 g/mol
• Exact Mass: 569.17
• IUPAC Name: (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol
• SMILES: Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)c3c2Cl)cn1
• InChI: InChI=1S/C26H23ClF3N9O/c1-36-13-16(10-34-36)20-14-39-22(21(20)27)23(33-15-35-39)37-6-8-38(9-7-37)25-31-11-18(12-32-25)26(40,24(29)30)17-2-4-19(28)5-3-17/h2-5,10-15,24,40H,6-9H2,1H3/t26-/m1/s1
• InChIKey: OPUIYMRZVIFYTN-AREMUKBSSA-N
• XLogP: 3.54
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.98
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol?

The IUPAC name of (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol (CID 118032980) is (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol?

The canonical SMILES for (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol is Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@](O)(c6ccc(F)cc6)C(F)F)cn5)CC4)c3c2Cl)cn1.

What is the InChIKey of (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol?

The InChIKey is OPUIYMRZVIFYTN-AREMUKBSSA-N. The full InChI is InChI=1S/C26H23ClF3N9O/c1-36-13-16(10-34-36)20-14-39-22(21(20)27)23(33-15-35-39)37-6-8-38(9-7-37)25-31-11-18(12-32-25)26(40,24(29)30)17-2-4-19(28)5-3-17/h2-5,10-15,24,40H,6-9H2,1H3/t26-/m1/s1.

What are the key properties of (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol?

(1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol has a molecular weight of 569.98 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1R)-1-[2-[4-[5-chloro-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]-2,2-difluoro-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 118032980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).