5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

C20H21F2N7O2 — CID 170642727

IUPAC5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NCC2(C)COC2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C20H21F2N7O2/c1-20(10-31-11-20)9-23-19-24-18(30-2)17-13(5-6-28(17)26-19)12-3-4-14-15(7-12)29(27-25-14)8-16(21)22/h3-7,16H,8-11H2,1-2H3,(H,23,26)
InChIKeyDFBKQGUBWBCGDV-UHFFFAOYSA-N
MW429.43 g/mol
LogP2.86
Rot. Bonds7

About 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine

5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (PubChem CID 170642727) has the molecular formula C20H21F2N7O2 and a molecular weight of 429.43 g/mol. Its IUPAC name is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.

Molecular Properties

Compound Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
PubChem CID170642727
Molecular FormulaC20H21F2N7O2
Molecular Weight429.43 g/mol
Exact Mass429.17
IUPAC Name5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
SMILESCOc1nc(NCC2(C)COC2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12
InChIInChI=1S/C20H21F2N7O2/c1-20(10-31-11-20)9-23-19-24-18(30-2)17-13(5-6-28(17)26-19)12-3-4-14-15(7-12)29(27-25-14)8-16(21)22/h3-7,16H,8-11H2,1-2H3,(H,23,26)
InChIKeyDFBKQGUBWBCGDV-UHFFFAOYSA-N
XLogP2.86
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The IUPAC name of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine (CID 170642727) is 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine.
What is the SMILES notation for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The canonical SMILES for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is COc1nc(NCC2(C)COC2)nn2ccc(-c3ccc4nnn(CC(F)F)c4c3)c12.
What is the InChIKey of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
The InChIKey is DFBKQGUBWBCGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2N7O2/c1-20(10-31-11-20)9-23-19-24-18(30-2)17-13(5-6-28(17)26-19)12-3-4-14-15(7-12)29(27-25-14)8-16(21)22/h3-7,16H,8-11H2,1-2H3,(H,23,26).
What are the key properties of 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine?
5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine has a molecular weight of 429.43 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,2-difluoroethyl)benzotriazol-5-yl]-4-methoxy-N-[(3-methyloxetan-3-yl)methyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine is sourced from PubChem (CID 170642727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).