2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

C33H32F3N7O — CID 119099027

IUPAC2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)nc2)c1
InChIInChI=1S/C33H32F3N7O/c1-21-15-27(40-31(16-21)41-30-18-24(9-12-37-30)33(34,35)36)22-7-8-29(38-19-22)39-25-10-13-43(14-11-25)32(44)17-23-20-42(2)28-6-4-3-5-26(23)28/h3-9,12,15-16,18-20,25H,10-11,13-14,17H2,1-2H3,(H,38,39)(H,37,40,41)
InChIKeyNFHOZJXSZQXGDW-UHFFFAOYSA-N
MW599.66 g/mol
LogP6.75
Rot. Bonds7

About 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone

2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119099027) has the molecular formula C33H32F3N7O and a molecular weight of 599.66 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119099027
Molecular FormulaC33H32F3N7O
Molecular Weight599.66 g/mol
Exact Mass599.26
IUPAC Name2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)nc2)c1
InChIInChI=1S/C33H32F3N7O/c1-21-15-27(40-31(16-21)41-30-18-24(9-12-37-30)33(34,35)36)22-7-8-29(38-19-22)39-25-10-13-43(14-11-25)32(44)17-23-20-42(2)28-6-4-3-5-26(23)28/h3-9,12,15-16,18-20,25H,10-11,13-14,17H2,1-2H3,(H,38,39)(H,37,40,41)
InChIKeyNFHOZJXSZQXGDW-UHFFFAOYSA-N
XLogP6.75
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.66
LogP ≤ 56.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The IUPAC name of 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119099027) is 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The canonical SMILES for 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)Cc4cn(C)c5ccccc45)CC3)nc2)c1.
What is the InChIKey of 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is NFHOZJXSZQXGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F3N7O/c1-21-15-27(40-31(16-21)41-30-18-24(9-12-37-30)33(34,35)36)22-7-8-29(38-19-22)39-25-10-13-43(14-11-25)32(44)17-23-20-42(2)28-6-4-3-5-26(23)28/h3-9,12,15-16,18-20,25H,10-11,13-14,17H2,1-2H3,(H,38,39)(H,37,40,41).
What are the key properties of 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone has a molecular weight of 599.66 g/mol, XLogP of 6.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone is sourced from PubChem (CID 119099027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).