(1S)-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]-1-(4-fluorophenyl)ethanol

C26H25ClFN9O — CID 118032945

About (1S)-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]-1-(4-fluorophenyl)ethanol

(1S)-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]-1-(4-fluorophenyl)ethanol (PubChem CID 118032945) has the molecular formula C26H25ClFN9O and a molecular weight of 534.00 g/mol. Its IUPAC name is (1S)-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]-1-(4-fluorophenyl)ethanol.

Molecular Properties

• Compound Name: (1S)-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]-1-(4-fluorophenyl)ethanol
• PubChem CID: 118032945
• Molecular Formula: C26H25ClFN9O
• Molecular Weight: 534.00 g/mol
• Exact Mass: 533.19
• IUPAC Name: (1S)-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]-1-(4-fluorophenyl)ethanol
• SMILES: Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)c3c2Cl)cn1
• InChI: InChI=1S/C26H25ClFN9O/c1-26(38,18-3-5-20(28)6-4-18)19-12-29-25(30-13-19)36-9-7-35(8-10-36)24-23-22(27)21(15-37(23)33-16-31-24)17-11-32-34(2)14-17/h3-6,11-16,38H,7-10H2,1-2H3/t26-/m0/s1
• InChIKey: QNCLKIYNKSIRGD-SANMLTNESA-N
• XLogP: 3.29
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.00
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1S)-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]-1-(4-fluorophenyl)ethanol?

The IUPAC name of (1S)-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]-1-(4-fluorophenyl)ethanol (CID 118032945) is (1S)-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]-1-(4-fluorophenyl)ethanol.

What is the SMILES notation for (1S)-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]-1-(4-fluorophenyl)ethanol?

The canonical SMILES for (1S)-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]-1-(4-fluorophenyl)ethanol is Cn1cc(-c2cn3ncnc(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)c3c2Cl)cn1.

What is the InChIKey of (1S)-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]-1-(4-fluorophenyl)ethanol?

The InChIKey is QNCLKIYNKSIRGD-SANMLTNESA-N. The full InChI is InChI=1S/C26H25ClFN9O/c1-26(38,18-3-5-20(28)6-4-18)19-12-29-25(30-13-19)36-9-7-35(8-10-36)24-23-22(27)21(15-37(23)33-16-31-24)17-11-32-34(2)14-17/h3-6,11-16,38H,7-10H2,1-2H3/t26-/m0/s1.

What are the key properties of (1S)-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]-1-(4-fluorophenyl)ethanol?

(1S)-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]-1-(4-fluorophenyl)ethanol has a molecular weight of 534.00 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-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]-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 118032945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).