(3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol

C26H31N7O2 — CID 130363539

IUPAC(3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol
SMILESCC(c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C26H31N7O2/c1-17(31-10-6-21(34)15-31)18-3-2-4-19(13-18)24-14-22(25-26(27)28-16-30-33(24)25)23-5-9-29-32(23)20-7-11-35-12-8-20/h2-5,9,13-14,16-17,20-21,34H,6-8,10-12,15H2,1H3,(H2,27,28,30)/t17?,21-/m1/s1
InChIKeyDTDOBTHYWSLUPW-FBLFFUNLSA-N
MW473.58 g/mol
LogP3.32
Rot. Bonds5

About (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol

(3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol (PubChem CID 130363539) has the molecular formula C26H31N7O2 and a molecular weight of 473.58 g/mol. Its IUPAC name is (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol
PubChem CID130363539
Molecular FormulaC26H31N7O2
Molecular Weight473.58 g/mol
Exact Mass473.25
IUPAC Name(3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol
SMILESCC(c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1)N1CC[C@@H](O)C1
InChIInChI=1S/C26H31N7O2/c1-17(31-10-6-21(34)15-31)18-3-2-4-19(13-18)24-14-22(25-26(27)28-16-30-33(24)25)23-5-9-29-32(23)20-7-11-35-12-8-20/h2-5,9,13-14,16-17,20-21,34H,6-8,10-12,15H2,1H3,(H2,27,28,30)/t17?,21-/m1/s1
InChIKeyDTDOBTHYWSLUPW-FBLFFUNLSA-N
XLogP3.32
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol (CID 130363539) is (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol is CC(c1cccc(-c2cc(-c3ccnn3C3CCOCC3)c3c(N)ncnn23)c1)N1CC[C@@H](O)C1.
What is the InChIKey of (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol?
The InChIKey is DTDOBTHYWSLUPW-FBLFFUNLSA-N. The full InChI is InChI=1S/C26H31N7O2/c1-17(31-10-6-21(34)15-31)18-3-2-4-19(13-18)24-14-22(25-26(27)28-16-30-33(24)25)23-5-9-29-32(23)20-7-11-35-12-8-20/h2-5,9,13-14,16-17,20-21,34H,6-8,10-12,15H2,1H3,(H2,27,28,30)/t17?,21-/m1/s1.
What are the key properties of (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol?
(3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol has a molecular weight of 473.58 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[3-[4-amino-5-[2-(oxan-4-yl)pyrazol-3-yl]pyrrolo[2,1-f][1,2,4]triazin-7-yl]phenyl]ethyl]pyrrolidin-3-ol is sourced from PubChem (CID 130363539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).