(4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol

C30H30FN9O2 — CID 163256261

About (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol

(4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol (PubChem CID 163256261) has the molecular formula C30H30FN9O2 and a molecular weight of 567.63 g/mol. Its IUPAC name is (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

Molecular Properties

• Compound Name: (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
• PubChem CID: 163256261
• Molecular Formula: C30H30FN9O2
• Molecular Weight: 567.63 g/mol
• Exact Mass: 567.25
• IUPAC Name: (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol
• SMILES: C[C@](N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@@H]6COCC6O)c5)cc34)CC2)nc1
• InChI: InChI=1S/C30H30FN9O2/c1-30(32,22-2-4-24(31)5-3-22)23-12-33-28(34-13-23)19-6-8-38(9-7-19)29-25-10-20(14-39(25)37-18-35-29)21-11-36-40(15-21)26-16-42-17-27(26)41/h2-6,10-15,18,26-27,41H,7-9,16-17,32H2,1H3/t26-,27?,30+/m1/s1
• InChIKey: UQTGCZLFTOWLOT-XLCWFIMTSA-N
• XLogP: 2.97
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.63
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

The IUPAC name of (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol (CID 163256261) is (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol.

What is the SMILES notation for (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

The canonical SMILES for (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol is C[C@](N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@@H]6COCC6O)c5)cc34)CC2)nc1.

What is the InChIKey of (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

The InChIKey is UQTGCZLFTOWLOT-XLCWFIMTSA-N. The full InChI is InChI=1S/C30H30FN9O2/c1-30(32,22-2-4-24(31)5-3-22)23-12-33-28(34-13-23)19-6-8-38(9-7-19)29-25-10-20(14-39(25)37-18-35-29)21-11-36-40(15-21)26-16-42-17-27(26)41/h2-6,10-15,18,26-27,41H,7-9,16-17,32H2,1H3/t26-,27?,30+/m1/s1.

What are the key properties of (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol?

(4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol has a molecular weight of 567.63 g/mol, XLogP of 2.97, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[4-[4-[4-[5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]oxolan-3-ol is sourced from PubChem (CID 163256261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).