(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C25H22F3N9O — CID 118032934

About (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032934) has the molecular formula C25H22F3N9O and a molecular weight of 521.51 g/mol. Its IUPAC name is (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

• Compound Name: (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• PubChem CID: 118032934
• Molecular Formula: C25H22F3N9O
• Molecular Weight: 521.51 g/mol
• Exact Mass: 521.19
• IUPAC Name: (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
• SMILES: O[C@@](c1ccc(F)cc1)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)C(F)F
• InChI: InChI=1S/C25H22F3N9O/c26-20-3-1-18(2-4-20)25(38,23(27)28)19-12-29-24(30-13-19)36-7-5-35(6-8-36)22-21-9-16(17-10-32-33-11-17)14-37(21)34-15-31-22/h1-4,9-15,23,38H,5-8H2,(H,32,33)/t25-/m0/s1
• InChIKey: SCQHTBDFJQRUCR-VWLOTQADSA-N
• XLogP: 2.88
• TPSA: 111.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.51
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032934) is (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

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

The canonical SMILES for (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is O[C@@](c1ccc(F)cc1)(c1cnc(N2CCN(c3ncnn4cc(-c5cn[nH]c5)cc34)CC2)nc1)C(F)F.

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

The InChIKey is SCQHTBDFJQRUCR-VWLOTQADSA-N. The full InChI is InChI=1S/C25H22F3N9O/c26-20-3-1-18(2-4-20)25(38,23(27)28)19-12-29-24(30-13-19)36-7-5-35(6-8-36)22-21-9-16(17-10-32-33-11-17)14-37(21)34-15-31-22/h1-4,9-15,23,38H,5-8H2,(H,32,33)/t25-/m0/s1.

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

(1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 521.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-2,2-difluoro-1-(4-fluorophenyl)-1-[2-[4-[6-(1H-pyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).