(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

C28H27FN8O — CID 118032894

IUPAC(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H27FN8O/c1-19-3-4-20(14-30-19)21-13-25-26(33-18-34-37(25)17-21)35-9-11-36(12-10-35)27-31-15-23(16-32-27)28(2,38)22-5-7-24(29)8-6-22/h3-8,13-18,38H,9-12H2,1-2H3/t28-/m0/s1
InChIKeyGWNFJWKKFRJZBY-NDEPHWFRSA-N
MW510.58 g/mol
LogP3.61
Rot. Bonds5

About (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol

(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (PubChem CID 118032894) has the molecular formula C28H27FN8O and a molecular weight of 510.58 g/mol. Its IUPAC name is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
PubChem CID118032894
Molecular FormulaC28H27FN8O
Molecular Weight510.58 g/mol
Exact Mass510.23
IUPAC Name(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
SMILESCc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1
InChIInChI=1S/C28H27FN8O/c1-19-3-4-20(14-30-19)21-13-25-26(33-18-34-37(25)17-21)35-9-11-36(12-10-35)27-31-15-23(16-32-27)28(2,38)22-5-7-24(29)8-6-22/h3-8,13-18,38H,9-12H2,1-2H3/t28-/m0/s1
InChIKeyGWNFJWKKFRJZBY-NDEPHWFRSA-N
XLogP3.61
TPSA95.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.58
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The IUPAC name of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol (CID 118032894) is (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol.
What is the SMILES notation for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The canonical SMILES for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is Cc1ccc(-c2cc3c(N4CCN(c5ncc([C@@](C)(O)c6ccc(F)cc6)cn5)CC4)ncnn3c2)cn1.
What is the InChIKey of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
The InChIKey is GWNFJWKKFRJZBY-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H27FN8O/c1-19-3-4-20(14-30-19)21-13-25-26(33-18-34-37(25)17-21)35-9-11-36(12-10-35)27-31-15-23(16-32-27)28(2,38)22-5-7-24(29)8-6-22/h3-8,13-18,38H,9-12H2,1-2H3/t28-/m0/s1.
What are the key properties of (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol?
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol has a molecular weight of 510.58 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(6-methyl-3-pyridinyl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol is sourced from PubChem (CID 118032894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).