[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone

C31H27F3N6O2 — CID 121493706

IUPAC[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cc[nH]c5c4)CC3)nc2)c1
InChIInChI=1S/C31H27F3N6O2/c1-19-14-25(38-28(15-19)39-27-17-23(7-11-36-27)31(32,33)34)22-4-5-26(37-18-22)30(42)8-12-40(13-9-30)29(41)21-3-2-20-6-10-35-24(20)16-21/h2-7,10-11,14-18,35,42H,8-9,12-13H2,1H3,(H,36,38,39)
InChIKeyIQZWIOWLLWRIKZ-UHFFFAOYSA-N
MW572.59 g/mol
LogP6.21
Rot. Bonds5

About [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone

[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone (PubChem CID 121493706) has the molecular formula C31H27F3N6O2 and a molecular weight of 572.59 g/mol. Its IUPAC name is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone.

Molecular Properties

Compound Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone
PubChem CID121493706
Molecular FormulaC31H27F3N6O2
Molecular Weight572.59 g/mol
Exact Mass572.21
IUPAC Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cc[nH]c5c4)CC3)nc2)c1
InChIInChI=1S/C31H27F3N6O2/c1-19-14-25(38-28(15-19)39-27-17-23(7-11-36-27)31(32,33)34)22-4-5-26(37-18-22)30(42)8-12-40(13-9-30)29(41)21-3-2-20-6-10-35-24(20)16-21/h2-7,10-11,14-18,35,42H,8-9,12-13H2,1H3,(H,36,38,39)
InChIKeyIQZWIOWLLWRIKZ-UHFFFAOYSA-N
XLogP6.21
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.59
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone?
The IUPAC name of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone (CID 121493706) is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone.
What is the SMILES notation for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone?
The canonical SMILES for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5cc[nH]c5c4)CC3)nc2)c1.
What is the InChIKey of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone?
The InChIKey is IQZWIOWLLWRIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N6O2/c1-19-14-25(38-28(15-19)39-27-17-23(7-11-36-27)31(32,33)34)22-4-5-26(37-18-22)30(42)8-12-40(13-9-30)29(41)21-3-2-20-6-10-35-24(20)16-21/h2-7,10-11,14-18,35,42H,8-9,12-13H2,1H3,(H,36,38,39).
What are the key properties of [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone?
[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone has a molecular weight of 572.59 g/mol, XLogP of 6.21, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(1H-indol-6-yl)methanone is sourced from PubChem (CID 121493706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).