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

C30H28F4N6O2 — CID 119099041

IUPAC2-(3-fluoro-4-hydroxyphenyl)-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)Cc4ccc(O)c(F)c4)CC3)nc2)c1
InChIInChI=1S/C30H28F4N6O2/c1-18-12-24(38-28(13-18)39-27-16-21(6-9-35-27)30(32,33)34)20-3-5-26(36-17-20)37-22-7-10-40(11-8-22)29(42)15-19-2-4-25(41)23(31)14-19/h2-6,9,12-14,16-17,22,41H,7-8,10-11,15H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyFALYDPCRNJOEND-UHFFFAOYSA-N
MW580.59 g/mol
LogP6.10
Rot. Bonds7

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

2-(3-fluoro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (PubChem CID 119099041) has the molecular formula C30H28F4N6O2 and a molecular weight of 580.59 g/mol. Its IUPAC name is 2-(3-fluoro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-fluoro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone
PubChem CID119099041
Molecular FormulaC30H28F4N6O2
Molecular Weight580.59 g/mol
Exact Mass580.22
IUPAC Name2-(3-fluoro-4-hydroxyphenyl)-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)Cc4ccc(O)c(F)c4)CC3)nc2)c1
InChIInChI=1S/C30H28F4N6O2/c1-18-12-24(38-28(13-18)39-27-16-21(6-9-35-27)30(32,33)34)20-3-5-26(36-17-20)37-22-7-10-40(11-8-22)29(42)15-19-2-4-25(41)23(31)14-19/h2-6,9,12-14,16-17,22,41H,7-8,10-11,15H2,1H3,(H,36,37)(H,35,38,39)
InChIKeyFALYDPCRNJOEND-UHFFFAOYSA-N
XLogP6.10
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 56.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone (CID 119099041) is 2-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-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-(3-fluoro-4-hydroxyphenyl)-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)Cc4ccc(O)c(F)c4)CC3)nc2)c1.
What is the InChIKey of 2-(3-fluoro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
The InChIKey is FALYDPCRNJOEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F4N6O2/c1-18-12-24(38-28(13-18)39-27-16-21(6-9-35-27)30(32,33)34)20-3-5-26(36-17-20)37-22-7-10-40(11-8-22)29(42)15-19-2-4-25(41)23(31)14-19/h2-6,9,12-14,16-17,22,41H,7-8,10-11,15H2,1H3,(H,36,37)(H,35,38,39).
What are the key properties of 2-(3-fluoro-4-hydroxyphenyl)-1-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]ethanone?
2-(3-fluoro-4-hydroxyphenyl)-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 580.59 g/mol, XLogP of 6.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-hydroxyphenyl)-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 119099041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).