(1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol

C25H22FN7O — CID 135262402

IUPAC(1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol
SMILESO[C@@H](CNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12)c1ccccc1
InChIInChI=1S/C25H22FN7O/c26-19-15-27-12-9-20(19)30-25-23-18(14-28-16-22(34)17-6-2-1-3-7-17)10-13-33(23)32-24(31-25)21-8-4-5-11-29-21/h1-13,15,22,28,34H,14,16H2,(H,27,30,31,32)/t22-/m0/s1
InChIKeyWOKGXNSTAOLINW-QFIPXVFZSA-N
MW455.50 g/mol
LogP3.89
Rot. Bonds8

About (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol

(1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol (PubChem CID 135262402) has the molecular formula C25H22FN7O and a molecular weight of 455.50 g/mol. Its IUPAC name is (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name(1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol
PubChem CID135262402
Molecular FormulaC25H22FN7O
Molecular Weight455.50 g/mol
Exact Mass455.19
IUPAC Name(1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol
SMILESO[C@@H](CNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12)c1ccccc1
InChIInChI=1S/C25H22FN7O/c26-19-15-27-12-9-20(19)30-25-23-18(14-28-16-22(34)17-6-2-1-3-7-17)10-13-33(23)32-24(31-25)21-8-4-5-11-29-21/h1-13,15,22,28,34H,14,16H2,(H,27,30,31,32)/t22-/m0/s1
InChIKeyWOKGXNSTAOLINW-QFIPXVFZSA-N
XLogP3.89
TPSA100.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.50
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol?
The IUPAC name of (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol (CID 135262402) is (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol.
What is the SMILES notation for (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol?
The canonical SMILES for (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol is O[C@@H](CNCc1ccn2nc(-c3ccccn3)nc(Nc3ccncc3F)c12)c1ccccc1.
What is the InChIKey of (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol?
The InChIKey is WOKGXNSTAOLINW-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22FN7O/c26-19-15-27-12-9-20(19)30-25-23-18(14-28-16-22(34)17-6-2-1-3-7-17)10-13-33(23)32-24(31-25)21-8-4-5-11-29-21/h1-13,15,22,28,34H,14,16H2,(H,27,30,31,32)/t22-/m0/s1.
What are the key properties of (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol?
(1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol has a molecular weight of 455.50 g/mol, XLogP of 3.89, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-[[4-[(3-fluoro-4-pyridinyl)amino]-2-pyridin-2-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl]methylamino]-1-phenylethanol is sourced from PubChem (CID 135262402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).