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

C30H29FN8O2 — CID 163256223

IUPAC3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C6CC(O)C6)c5)cc34)CC2)nc1
InChIInChI=1S/C30H29FN8O2/c1-30(41,22-2-4-24(31)5-3-22)23-14-32-29(33-15-23)37-8-6-19(7-9-37)28-27-10-20(16-39(27)36-18-34-28)21-13-35-38(17-21)25-11-26(40)12-25/h2-6,10,13-18,25-26,40-41H,7-9,11-12H2,1H3/t25?,26?,30-/m0/s1
InChIKeyGSWBPFCHTDFQAI-SDZHOWIXSA-N
MW552.61 g/mol
LogP3.77
Rot. Bonds6

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

3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol (PubChem CID 163256223) has the molecular formula C30H29FN8O2 and a molecular weight of 552.61 g/mol. Its IUPAC name is 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol
PubChem CID163256223
Molecular FormulaC30H29FN8O2
Molecular Weight552.61 g/mol
Exact Mass552.24
IUPAC Name3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol
SMILESC[C@](O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C6CC(O)C6)c5)cc34)CC2)nc1
InChIInChI=1S/C30H29FN8O2/c1-30(41,22-2-4-24(31)5-3-22)23-14-32-29(33-15-23)37-8-6-19(7-9-37)28-27-10-20(16-39(27)36-18-34-28)21-13-35-38(17-21)25-11-26(40)12-25/h2-6,10,13-18,25-26,40-41H,7-9,11-12H2,1H3/t25?,26?,30-/m0/s1
InChIKeyGSWBPFCHTDFQAI-SDZHOWIXSA-N
XLogP3.77
TPSA117.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.61
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol?
The IUPAC name of 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol (CID 163256223) is 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol.
What is the SMILES notation for 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol?
The canonical SMILES for 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol is C[C@](O)(c1ccc(F)cc1)c1cnc(N2CC=C(c3ncnn4cc(-c5cnn(C6CC(O)C6)c5)cc34)CC2)nc1.
What is the InChIKey of 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol?
The InChIKey is GSWBPFCHTDFQAI-SDZHOWIXSA-N. The full InChI is InChI=1S/C30H29FN8O2/c1-30(41,22-2-4-24(31)5-3-22)23-14-32-29(33-15-23)37-8-6-19(7-9-37)28-27-10-20(16-39(27)36-18-34-28)21-13-35-38(17-21)25-11-26(40)12-25/h2-6,10,13-18,25-26,40-41H,7-9,11-12H2,1H3/t25?,26?,30-/m0/s1.
What are the key properties of 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol?
3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol has a molecular weight of 552.61 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-[1-[5-[(1S)-1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-4-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]cyclobutan-1-ol is sourced from PubChem (CID 163256223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).