[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone

C28H31N7O3 — CID 130362986

IUPAC[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
SMILESNc1ncnn2c(-c3cccc([C@@H]4C[C@@H](O)CN4C(=O)C4CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C28H31N7O3/c29-27-26-22(23-6-9-31-34(23)20-7-10-38-11-8-20)14-25(35(26)32-16-30-27)19-3-1-2-18(12-19)24-13-21(36)15-33(24)28(37)17-4-5-17/h1-3,6,9,12,14,16-17,20-21,24,36H,4-5,7-8,10-11,13,15H2,(H2,29,30,32)/t21-,24+/m1/s1
InChIKeyHQNVTLVVGHHAOG-QPPBQGQZSA-N
MW513.60 g/mol
LogP3.24
Rot. Bonds5

About [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone

[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone (PubChem CID 130362986) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
PubChem CID130362986
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone
SMILESNc1ncnn2c(-c3cccc([C@@H]4C[C@@H](O)CN4C(=O)C4CC4)c3)cc(-c3ccnn3C3CCOCC3)c12
InChIInChI=1S/C28H31N7O3/c29-27-26-22(23-6-9-31-34(23)20-7-10-38-11-8-20)14-25(35(26)32-16-30-27)19-3-1-2-18(12-19)24-13-21(36)15-33(24)28(37)17-4-5-17/h1-3,6,9,12,14,16-17,20-21,24,36H,4-5,7-8,10-11,13,15H2,(H2,29,30,32)/t21-,24+/m1/s1
InChIKeyHQNVTLVVGHHAOG-QPPBQGQZSA-N
XLogP3.24
TPSA123.80 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone with MolForge

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Related Compounds

3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenecarboximidamide
CID 130363579
7-(2-chloro-4-pyridinyl)-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363169
1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-methylpiperidin-4-ol
CID 130363752
1-[4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-2,3-dihydroquinoxalin-1-yl]ethanone
CID 130363679
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-1-(4-methoxyphenyl)propan-1-one
CID 158623082
7-[3-(3,7-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363660
7-[3-(2-morpholin-4-ylpropyl)phenyl]-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 130363578
1-[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]piperidin-4-one
CID 130363517
3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]quinazolin-4-one
CID 130363714
methyl 4-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-3,3-dimethylpiperazine-1-carboxylate
CID 130363304
1-[4-[[3-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]oxetan-3-yl]-methylamino]piperidin-1-yl]ethanone
CID 130363630
N-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]piperidin-4-yl]-N-methyl-2-pyrazin-2-ylacetamide
CID 130363365

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone?
The IUPAC name of [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone (CID 130362986) is [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone is Nc1ncnn2c(-c3cccc([C@@H]4C[C@@H](O)CN4C(=O)C4CC4)c3)cc(-c3ccnn3C3CCOCC3)c12.
What is the InChIKey of [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone?
The InChIKey is HQNVTLVVGHHAOG-QPPBQGQZSA-N. The full InChI is InChI=1S/C28H31N7O3/c29-27-26-22(23-6-9-31-34(23)20-7-10-38-11-8-20)14-25(35(26)32-16-30-27)19-3-1-2-18(12-19)24-13-21(36)15-33(24)28(37)17-4-5-17/h1-3,6,9,12,14,16-17,20-21,24,36H,4-5,7-8,10-11,13,15H2,(H2,29,30,32)/t21-,24+/m1/s1.
What are the key properties of [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone?
[(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone has a molecular weight of 513.60 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-2-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]-4-hydroxypyrrolidin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 130362986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).