(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one

C23H25FN8O2 — CID 58532723

IUPAC(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)[C@](C)(O)c4ccc(F)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H25FN8O2/c1-15-14-19(28-27-15)25-20-18-4-3-9-32(18)29-22(26-20)31-12-10-30(11-13-31)21(33)23(2,34)16-5-7-17(24)8-6-16/h3-9,14,34H,10-13H2,1-2H3,(H2,25,26,27,28,29)/t23-/m1/s1
InChIKeyRSYYXNWPIHGSES-HSZRJFAPSA-N
MW464.51 g/mol
LogP2.20
Rot. Bonds5

About (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one

(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one (PubChem CID 58532723) has the molecular formula C23H25FN8O2 and a molecular weight of 464.51 g/mol. Its IUPAC name is (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
PubChem CID58532723
Molecular FormulaC23H25FN8O2
Molecular Weight464.51 g/mol
Exact Mass464.21
IUPAC Name(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)[C@](C)(O)c4ccc(F)cc4)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C23H25FN8O2/c1-15-14-19(28-27-15)25-20-18-4-3-9-32(18)29-22(26-20)31-12-10-30(11-13-31)21(33)23(2,34)16-5-7-17(24)8-6-16/h3-9,14,34H,10-13H2,1-2H3,(H2,25,26,27,28,29)/t23-/m1/s1
InChIKeyRSYYXNWPIHGSES-HSZRJFAPSA-N
XLogP2.20
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.51
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one (CID 58532723) is (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one is Cc1cc(Nc2nc(N3CCN(C(=O)[C@](C)(O)c4ccc(F)cc4)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
The InChIKey is RSYYXNWPIHGSES-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25FN8O2/c1-15-14-19(28-27-15)25-20-18-4-3-9-32(18)29-22(26-20)31-12-10-30(11-13-31)21(33)23(2,34)16-5-7-17(24)8-6-16/h3-9,14,34H,10-13H2,1-2H3,(H2,25,26,27,28,29)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one?
(2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one has a molecular weight of 464.51 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-fluorophenyl)-2-hydroxy-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 58532723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).