(S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol

C28H28FN9O — CID 118032938

About (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol

(S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol (PubChem CID 118032938) has the molecular formula C28H28FN9O and a molecular weight of 525.59 g/mol. Its IUPAC name is (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol.

Molecular Properties

• Compound Name: (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
• PubChem CID: 118032938
• Molecular Formula: C28H28FN9O
• Molecular Weight: 525.59 g/mol
• Exact Mass: 525.24
• IUPAC Name: (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol
• SMILES: Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](O)(c6ccc(F)cc6)C6CC6)cn5)CC4)ncnn3c2)cn1
• InChI: InChI=1S/C28H28FN9O/c1-35-16-20(13-33-35)19-12-25-26(32-18-34-38(25)17-19)36-8-10-37(11-9-36)27-30-14-23(15-31-27)28(39,21-2-3-21)22-4-6-24(29)7-5-22/h4-7,12-18,21,39H,2-3,8-11H2,1H3/t28-/m0/s1
• InChIKey: XEBRKORBXGFSPR-NDEPHWFRSA-N
• XLogP: 3.03
• TPSA: 100.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.59
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?

The IUPAC name of (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol (CID 118032938) is (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol.

What is the SMILES notation for (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?

The canonical SMILES for (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol is Cn1cc(-c2cc3c(N4CCN(c5ncc([C@@](O)(c6ccc(F)cc6)C6CC6)cn5)CC4)ncnn3c2)cn1.

What is the InChIKey of (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?

The InChIKey is XEBRKORBXGFSPR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H28FN9O/c1-35-16-20(13-33-35)19-12-25-26(32-18-34-38(25)17-19)36-8-10-37(11-9-36)27-30-14-23(15-31-27)28(39,21-2-3-21)22-4-6-24(29)7-5-22/h4-7,12-18,21,39H,2-3,8-11H2,1H3/t28-/m0/s1.

What are the key properties of (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol?

(S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol has a molecular weight of 525.59 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-cyclopropyl-(4-fluorophenyl)-[2-[4-[6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]methanol is sourced from PubChem (CID 118032938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).