[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone

C31H27F3N8O2 — CID 121493710

IUPAC[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4cc(-c5ccncc5)n[nH]4)CC3)nc2)c1
InChIInChI=1S/C31H27F3N8O2/c1-19-14-23(38-28(15-19)39-27-16-22(6-11-36-27)31(32,33)34)21-2-3-26(37-18-21)30(44)7-12-42(13-8-30)29(43)25-17-24(40-41-25)20-4-9-35-10-5-20/h2-6,9-11,14-18,44H,7-8,12-13H2,1H3,(H,40,41)(H,36,38,39)
InChIKeyVYPQQYRLMBEXNJ-UHFFFAOYSA-N
MW600.61 g/mol
LogP5.52
Rot. Bonds6

About [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone

[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone (PubChem CID 121493710) has the molecular formula C31H27F3N8O2 and a molecular weight of 600.61 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]-(3-pyridin-4-yl-1H-pyrazol-5-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]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
PubChem CID121493710
Molecular FormulaC31H27F3N8O2
Molecular Weight600.61 g/mol
Exact Mass600.22
IUPAC Name[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4cc(-c5ccncc5)n[nH]4)CC3)nc2)c1
InChIInChI=1S/C31H27F3N8O2/c1-19-14-23(38-28(15-19)39-27-16-22(6-11-36-27)31(32,33)34)21-2-3-26(37-18-21)30(44)7-12-42(13-8-30)29(43)25-17-24(40-41-25)20-4-9-35-10-5-20/h2-6,9-11,14-18,44H,7-8,12-13H2,1H3,(H,40,41)(H,36,38,39)
InChIKeyVYPQQYRLMBEXNJ-UHFFFAOYSA-N
XLogP5.52
TPSA132.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.61
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone with MolForge

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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]-(3-pyridin-4-yl-1H-pyrazol-5-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]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone (CID 121493710) is [4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-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]-(3-pyridin-4-yl-1H-pyrazol-5-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]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4cc(-c5ccncc5)n[nH]4)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]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
The InChIKey is VYPQQYRLMBEXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F3N8O2/c1-19-14-23(38-28(15-19)39-27-16-22(6-11-36-27)31(32,33)34)21-2-3-26(37-18-21)30(44)7-12-42(13-8-30)29(43)25-17-24(40-41-25)20-4-9-35-10-5-20/h2-6,9-11,14-18,44H,7-8,12-13H2,1H3,(H,40,41)(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]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone?
[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone has a molecular weight of 600.61 g/mol, XLogP of 5.52, 6 rotatable bonds, 3 hydrogen bond donors, and 8 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]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 121493710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).