1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol

C20H23F3N6O2 — CID 162763482

IUPAC1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(O)N3CC(O)C3)cn2n1
InChIInChI=1S/C20H23F3N6O2/c1-10(12-3-14(20(21,22)23)6-15(24)4-12)25-18-17-5-13(7-29(17)27-11(2)26-18)19(31)28-8-16(30)9-28/h3-7,10,16,19,30-31H,8-9,24H2,1-2H3,(H,25,26,27)/t10-,19?/m1/s1
InChIKeyLLBFBOFVQHUUSZ-VTZGEWFSSA-N
MW436.44 g/mol
LogP2.48
Rot. Bonds5

About 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol

1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol (PubChem CID 162763482) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol
PubChem CID162763482
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol
SMILESCc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(O)N3CC(O)C3)cn2n1
InChIInChI=1S/C20H23F3N6O2/c1-10(12-3-14(20(21,22)23)6-15(24)4-12)25-18-17-5-13(7-29(17)27-11(2)26-18)19(31)28-8-16(30)9-28/h3-7,10,16,19,30-31H,8-9,24H2,1-2H3,(H,25,26,27)/t10-,19?/m1/s1
InChIKeyLLBFBOFVQHUUSZ-VTZGEWFSSA-N
XLogP2.48
TPSA111.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol?
The IUPAC name of 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol (CID 162763482) is 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol.
What is the SMILES notation for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol?
The canonical SMILES for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol is Cc1nc(N[C@H](C)c2cc(N)cc(C(F)(F)F)c2)c2cc(C(O)N3CC(O)C3)cn2n1.
What is the InChIKey of 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol?
The InChIKey is LLBFBOFVQHUUSZ-VTZGEWFSSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-10(12-3-14(20(21,22)23)6-15(24)4-12)25-18-17-5-13(7-29(17)27-11(2)26-18)19(31)28-8-16(30)9-28/h3-7,10,16,19,30-31H,8-9,24H2,1-2H3,(H,25,26,27)/t10-,19?/m1/s1.
What are the key properties of 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol?
1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol has a molecular weight of 436.44 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methylpyrrolo[2,1-f][1,2,4]triazin-6-yl]-hydroxymethyl]azetidin-3-ol is sourced from PubChem (CID 162763482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).