(4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C27H31N7O3 — CID 130363391

IUPAC(4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C27H31N7O3/c1-17(2)24-15-37-27(35)32(24)14-18-4-3-5-19(12-18)23-13-21(25-26(28)29-16-31-34(23)25)22-6-9-30-33(22)20-7-10-36-11-8-20/h3-6,9,12-13,16-17,20,24H,7-8,10-11,14-15H2,1-2H3,(H2,28,29,31)/t24-/m1/s1
InChIKeyLJWHEONQMSANLN-XMMPIXPASA-N
MW501.59 g/mol
LogP4.17
Rot. Bonds6

About (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 130363391) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID130363391
Molecular FormulaC27H31N7O3
Molecular Weight501.59 g/mol
Exact Mass501.25
IUPAC Name(4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1
InChIInChI=1S/C27H31N7O3/c1-17(2)24-15-37-27(35)32(24)14-18-4-3-5-19(12-18)23-13-21(25-26(28)29-16-31-34(23)25)22-6-9-30-33(22)20-7-10-36-11-8-20/h3-6,9,12-13,16-17,20,24H,7-8,10-11,14-15H2,1-2H3,(H2,28,29,31)/t24-/m1/s1
InChIKeyLJWHEONQMSANLN-XMMPIXPASA-N
XLogP4.17
TPSA112.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.59
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 130363391) is (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1Cc1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1.
What is the InChIKey of (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is LJWHEONQMSANLN-XMMPIXPASA-N. The full InChI is InChI=1S/C27H31N7O3/c1-17(2)24-15-37-27(35)32(24)14-18-4-3-5-19(12-18)23-13-21(25-26(28)29-16-31-34(23)25)22-6-9-30-33(22)20-7-10-36-11-8-20/h3-6,9,12-13,16-17,20,24H,7-8,10-11,14-15H2,1-2H3,(H2,28,29,31)/t24-/m1/s1.
What are the key properties of (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 501.59 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]methyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 130363391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).