3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile

C25H27F3N6O — CID 177156810

IUPAC3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile
SMILESCOc1nc(NCC(C)(C)C#N)nn2cc(F)c(-c3ccc4c(c3)C[C@H]([C@H](C)CC(F)F)C=N4)c12
InChIInChI=1S/C25H27F3N6O/c1-14(7-20(27)28)17-9-16-8-15(5-6-19(16)30-10-17)21-18(26)11-34-22(21)23(35-4)32-24(33-34)31-13-25(2,3)12-29/h5-6,8,10-11,14,17,20H,7,9,13H2,1-4H3,(H,31,33)/t14-,17+/m1/s1
InChIKeyAUPMJVINNYWEAE-PBHICJAKSA-N
MW484.53 g/mol
LogP5.67
Rot. Bonds8

About 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile

3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile (PubChem CID 177156810) has the molecular formula C25H27F3N6O and a molecular weight of 484.53 g/mol. Its IUPAC name is 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile.

Molecular Properties

Compound Name3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile
PubChem CID177156810
Molecular FormulaC25H27F3N6O
Molecular Weight484.53 g/mol
Exact Mass484.22
IUPAC Name3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile
SMILESCOc1nc(NCC(C)(C)C#N)nn2cc(F)c(-c3ccc4c(c3)C[C@H]([C@H](C)CC(F)F)C=N4)c12
InChIInChI=1S/C25H27F3N6O/c1-14(7-20(27)28)17-9-16-8-15(5-6-19(16)30-10-17)21-18(26)11-34-22(21)23(35-4)32-24(33-34)31-13-25(2,3)12-29/h5-6,8,10-11,14,17,20H,7,9,13H2,1-4H3,(H,31,33)/t14-,17+/m1/s1
InChIKeyAUPMJVINNYWEAE-PBHICJAKSA-N
XLogP5.67
TPSA87.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.53
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
The IUPAC name of 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile (CID 177156810) is 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile.
What is the SMILES notation for 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
The canonical SMILES for 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile is COc1nc(NCC(C)(C)C#N)nn2cc(F)c(-c3ccc4c(c3)C[C@H]([C@H](C)CC(F)F)C=N4)c12.
What is the InChIKey of 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
The InChIKey is AUPMJVINNYWEAE-PBHICJAKSA-N. The full InChI is InChI=1S/C25H27F3N6O/c1-14(7-20(27)28)17-9-16-8-15(5-6-19(16)30-10-17)21-18(26)11-34-22(21)23(35-4)32-24(33-34)31-13-25(2,3)12-29/h5-6,8,10-11,14,17,20H,7,9,13H2,1-4H3,(H,31,33)/t14-,17+/m1/s1.
What are the key properties of 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile?
3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile has a molecular weight of 484.53 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[(3R)-3-[(2R)-4,4-difluorobutan-2-yl]-3,4-dihydroquinolin-6-yl]-6-fluoro-4-methoxypyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2,2-dimethylpropanenitrile is sourced from PubChem (CID 177156810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).