trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol

C30H30FN9O — CID 167019249

IUPACtrans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol
SMILESCC(N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@@H]6CC[C@H]6O)c5)cc34)CC2)nc1
InChIInChI=1S/C30H30FN9O/c1-30(32,22-2-4-24(31)5-3-22)23-14-33-28(34-15-23)19-8-10-38(11-9-19)29-26-12-20(16-40(26)37-18-35-29)21-13-36-39(17-21)25-6-7-27(25)41/h2-5,8,12-18,25,27,41H,6-7,9-11,32H2,1H3/t25-,27-,30?/m1/s1
InChIKeyRYKODGZZQNTVSM-ABZQGOCNSA-N
MW551.63 g/mol
LogP3.73
Rot. Bonds6

About trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol

trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol (PubChem CID 167019249) has the molecular formula C30H30FN9O and a molecular weight of 551.63 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol
PubChem CID167019249
Molecular FormulaC30H30FN9O
Molecular Weight551.63 g/mol
Exact Mass551.26
IUPAC Nametrans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol
SMILESCC(N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@@H]6CC[C@H]6O)c5)cc34)CC2)nc1
InChIInChI=1S/C30H30FN9O/c1-30(32,22-2-4-24(31)5-3-22)23-14-33-28(34-15-23)19-8-10-38(11-9-19)29-26-12-20(16-40(26)37-18-35-29)21-13-36-39(17-21)25-6-7-27(25)41/h2-5,8,12-18,25,27,41H,6-7,9-11,32H2,1H3/t25-,27-,30?/m1/s1
InChIKeyRYKODGZZQNTVSM-ABZQGOCNSA-N
XLogP3.73
TPSA123.28 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.63
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol?
The IUPAC name of trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol (CID 167019249) is trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol.
What is the SMILES notation for trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol?
The canonical SMILES for trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol is CC(N)(c1ccc(F)cc1)c1cnc(C2=CCN(c3ncnn4cc(-c5cnn([C@@H]6CC[C@H]6O)c5)cc34)CC2)nc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol?
The InChIKey is RYKODGZZQNTVSM-ABZQGOCNSA-N. The full InChI is InChI=1S/C30H30FN9O/c1-30(32,22-2-4-24(31)5-3-22)23-14-33-28(34-15-23)19-8-10-38(11-9-19)29-26-12-20(16-40(26)37-18-35-29)21-13-36-39(17-21)25-6-7-27(25)41/h2-5,8,12-18,25,27,41H,6-7,9-11,32H2,1H3/t25-,27-,30?/m1/s1.
What are the key properties of trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol?
trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol has a molecular weight of 551.63 g/mol, XLogP of 3.73, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[4-[4-[5-[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]cyclobutan-1-ol is sourced from PubChem (CID 167019249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).