1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

C36H46F3N7O2 — CID 118312371

IUPAC1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESC=C(c1ccc(-c2ccccc2OC)nc1N1CCCC(Nc2ccc(C(=O)C(F)(F)F)c(N)n2)C1)N(C)CC1CCN(C(C)C)CC1
InChIInChI=1S/C36H46F3N7O2/c1-23(2)45-19-16-25(17-20-45)21-44(4)24(3)27-12-14-30(28-10-6-7-11-31(28)48-5)42-35(27)46-18-8-9-26(22-46)41-32-15-13-29(34(40)43-32)33(47)36(37,38)39/h6-7,10-15,23,25-26H,3,8-9,16-22H2,1-2,4-5H3,(H3,40,41,43)
InChIKeyIXTCXZARVCKMML-UHFFFAOYSA-N
MW665.81 g/mol
LogP6.58
Rot. Bonds11

About 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone

1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (PubChem CID 118312371) has the molecular formula C36H46F3N7O2 and a molecular weight of 665.81 g/mol. Its IUPAC name is 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
PubChem CID118312371
Molecular FormulaC36H46F3N7O2
Molecular Weight665.81 g/mol
Exact Mass665.37
IUPAC Name1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone
SMILESC=C(c1ccc(-c2ccccc2OC)nc1N1CCCC(Nc2ccc(C(=O)C(F)(F)F)c(N)n2)C1)N(C)CC1CCN(C(C)C)CC1
InChIInChI=1S/C36H46F3N7O2/c1-23(2)45-19-16-25(17-20-45)21-44(4)24(3)27-12-14-30(28-10-6-7-11-31(28)48-5)42-35(27)46-18-8-9-26(22-46)41-32-15-13-29(34(40)43-32)33(47)36(37,38)39/h6-7,10-15,23,25-26H,3,8-9,16-22H2,1-2,4-5H3,(H3,40,41,43)
InChIKeyIXTCXZARVCKMML-UHFFFAOYSA-N
XLogP6.58
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.81
LogP ≤ 56.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone 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 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone (CID 118312371) is 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is C=C(c1ccc(-c2ccccc2OC)nc1N1CCCC(Nc2ccc(C(=O)C(F)(F)F)c(N)n2)C1)N(C)CC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
The InChIKey is IXTCXZARVCKMML-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46F3N7O2/c1-23(2)45-19-16-25(17-20-45)21-44(4)24(3)27-12-14-30(28-10-6-7-11-31(28)48-5)42-35(27)46-18-8-9-26(22-46)41-32-15-13-29(34(40)43-32)33(47)36(37,38)39/h6-7,10-15,23,25-26H,3,8-9,16-22H2,1-2,4-5H3,(H3,40,41,43).
What are the key properties of 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone?
1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone has a molecular weight of 665.81 g/mol, XLogP of 6.58, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-6-[[1-[6-(2-methoxyphenyl)-3-[1-[methyl-[(1-propan-2-ylpiperidin-4-yl)methyl]amino]ethenyl]-2-pyridinyl]piperidin-3-yl]amino]-3-pyridinyl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 118312371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).