2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone

C29H35F3N6O — CID 135376005

IUPAC2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCC(C)c1c(-c2cc(C(F)(F)F)c3ncnn3c2)[nH]c2ccc(C3CCN(C(=O)CN(C)C(C)C)CC3)cc12
InChIInChI=1S/C29H35F3N6O/c1-17(2)26-22-12-20(19-8-10-37(11-9-19)25(39)15-36(5)18(3)4)6-7-24(22)35-27(26)21-13-23(29(30,31)32)28-33-16-34-38(28)14-21/h6-7,12-14,16-19,35H,8-11,15H2,1-5H3
InChIKeyVSJXMBJVMPMVNT-UHFFFAOYSA-N
MW540.63 g/mol
LogP6.07
Rot. Bonds6

About 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone

2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone (PubChem CID 135376005) has the molecular formula C29H35F3N6O and a molecular weight of 540.63 g/mol. Its IUPAC name is 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone
PubChem CID135376005
Molecular FormulaC29H35F3N6O
Molecular Weight540.63 g/mol
Exact Mass540.28
IUPAC Name2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone
SMILESCC(C)c1c(-c2cc(C(F)(F)F)c3ncnn3c2)[nH]c2ccc(C3CCN(C(=O)CN(C)C(C)C)CC3)cc12
InChIInChI=1S/C29H35F3N6O/c1-17(2)26-22-12-20(19-8-10-37(11-9-19)25(39)15-36(5)18(3)4)6-7-24(22)35-27(26)21-13-23(29(30,31)32)28-33-16-34-38(28)14-21/h6-7,12-14,16-19,35H,8-11,15H2,1-5H3
InChIKeyVSJXMBJVMPMVNT-UHFFFAOYSA-N
XLogP6.07
TPSA69.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.63
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone (CID 135376005) is 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone is CC(C)c1c(-c2cc(C(F)(F)F)c3ncnn3c2)[nH]c2ccc(C3CCN(C(=O)CN(C)C(C)C)CC3)cc12.
What is the InChIKey of 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone?
The InChIKey is VSJXMBJVMPMVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6O/c1-17(2)26-22-12-20(19-8-10-37(11-9-19)25(39)15-36(5)18(3)4)6-7-24(22)35-27(26)21-13-23(29(30,31)32)28-33-16-34-38(28)14-21/h6-7,12-14,16-19,35H,8-11,15H2,1-5H3.
What are the key properties of 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone?
2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone has a molecular weight of 540.63 g/mol, XLogP of 6.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(propan-2-yl)amino]-1-[4-[3-propan-2-yl-2-[8-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyridin-6-yl]-1H-indol-5-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 135376005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).