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

C29H29FN8O2 — CID 167019360

IUPAC(2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol
SMILESC[C@H](CO)n1cc(-c2cc3c(N4CC=C(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C29H29FN8O2/c1-19(17-39)37-16-22(12-34-37)21-11-26-28(33-18-35-38(26)15-21)36-9-7-20(8-10-36)27-31-13-24(14-32-27)29(2,40)23-3-5-25(30)6-4-23/h3-7,11-16,18-19,39-40H,8-10,17H2,1-2H3/t19-,29?/m1/s1
InChIKeyUPSIVGXGNNKSKA-COBFLCELSA-N
MW540.60 g/mol
LogP3.62
Rot. Bonds7

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

(2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol (PubChem CID 167019360) has the molecular formula C29H29FN8O2 and a molecular weight of 540.60 g/mol. Its IUPAC name is (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol
PubChem CID167019360
Molecular FormulaC29H29FN8O2
Molecular Weight540.60 g/mol
Exact Mass540.24
IUPAC Name(2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol
SMILESC[C@H](CO)n1cc(-c2cc3c(N4CC=C(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C29H29FN8O2/c1-19(17-39)37-16-22(12-34-37)21-11-26-28(33-18-35-38(26)15-21)36-9-7-20(8-10-36)27-31-13-24(14-32-27)29(2,40)23-3-5-25(30)6-4-23/h3-7,11-16,18-19,39-40H,8-10,17H2,1-2H3/t19-,29?/m1/s1
InChIKeyUPSIVGXGNNKSKA-COBFLCELSA-N
XLogP3.62
TPSA117.49 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol?
The IUPAC name of (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol (CID 167019360) is (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol.
What is the SMILES notation for (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol?
The canonical SMILES for (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol is C[C@H](CO)n1cc(-c2cc3c(N4CC=C(c5ncc(C(C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol?
The InChIKey is UPSIVGXGNNKSKA-COBFLCELSA-N. The full InChI is InChI=1S/C29H29FN8O2/c1-19(17-39)37-16-22(12-34-37)21-11-26-28(33-18-35-38(26)15-21)36-9-7-20(8-10-36)27-31-13-24(14-32-27)29(2,40)23-3-5-25(30)6-4-23/h3-7,11-16,18-19,39-40H,8-10,17H2,1-2H3/t19-,29?/m1/s1.
What are the key properties of (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol?
(2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol has a molecular weight of 540.60 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-[4-[4-[5-[1-(4-fluorophenyl)-1-hydroxyethyl]pyrimidin-2-yl]-3,6-dihydro-2H-pyridin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]propan-1-ol is sourced from PubChem (CID 167019360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).