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

C19H24F2N8O2 — CID 70902248

IUPAC(2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)[C@@](C)(O)C(C)(F)F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H24F2N8O2/c1-12-11-14(25-24-12)22-15-13-5-4-6-29(13)26-17(23-15)28-9-7-27(8-10-28)16(30)18(2,31)19(3,20)21/h4-6,11,31H,7-10H2,1-3H3,(H2,22,23,24,25,26)/t18-/m1/s1
InChIKeyRVZHKQBLTDQCBG-GOSISDBHSA-N
MW434.45 g/mol
LogP1.56
Rot. Bonds5

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

(2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one (PubChem CID 70902248) has the molecular formula C19H24F2N8O2 and a molecular weight of 434.45 g/mol. Its IUPAC name is (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one
PubChem CID70902248
Molecular FormulaC19H24F2N8O2
Molecular Weight434.45 g/mol
Exact Mass434.20
IUPAC Name(2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one
SMILESCc1cc(Nc2nc(N3CCN(C(=O)[C@@](C)(O)C(C)(F)F)CC3)nn3cccc23)n[nH]1
InChIInChI=1S/C19H24F2N8O2/c1-12-11-14(25-24-12)22-15-13-5-4-6-29(13)26-17(23-15)28-9-7-27(8-10-28)16(30)18(2,31)19(3,20)21/h4-6,11,31H,7-10H2,1-3H3,(H2,22,23,24,25,26)/t18-/m1/s1
InChIKeyRVZHKQBLTDQCBG-GOSISDBHSA-N
XLogP1.56
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one (CID 70902248) is (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one is Cc1cc(Nc2nc(N3CCN(C(=O)[C@@](C)(O)C(C)(F)F)CC3)nn3cccc23)n[nH]1.
What is the InChIKey of (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
The InChIKey is RVZHKQBLTDQCBG-GOSISDBHSA-N. The full InChI is InChI=1S/C19H24F2N8O2/c1-12-11-14(25-24-12)22-15-13-5-4-6-29(13)26-17(23-15)28-9-7-27(8-10-28)16(30)18(2,31)19(3,20)21/h4-6,11,31H,7-10H2,1-3H3,(H2,22,23,24,25,26)/t18-/m1/s1.
What are the key properties of (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one?
(2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one has a molecular weight of 434.45 g/mol, XLogP of 1.56, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,3-difluoro-2-hydroxy-2-methyl-1-[4-[4-[(5-methyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 70902248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).