(2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone

C33H30F3N7O2 — CID 121493708

IUPAC(2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5nc(C)c(C)nc5c4)CC3)nc2)c1
InChIInChI=1S/C33H30F3N7O2/c1-19-14-26(41-30(15-19)42-29-17-24(8-11-37-29)33(34,35)36)23-5-7-28(38-18-23)32(45)9-12-43(13-10-32)31(44)22-4-6-25-27(16-22)40-21(3)20(2)39-25/h4-8,11,14-18,45H,9-10,12-13H2,1-3H3,(H,37,41,42)
InChIKeyOROHAVMXMJHXSS-UHFFFAOYSA-N
MW613.64 g/mol
LogP6.29
Rot. Bonds5

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

(2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone (PubChem CID 121493708) has the molecular formula C33H30F3N7O2 and a molecular weight of 613.64 g/mol. Its IUPAC name is (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone
PubChem CID121493708
Molecular FormulaC33H30F3N7O2
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC Name(2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5nc(C)c(C)nc5c4)CC3)nc2)c1
InChIInChI=1S/C33H30F3N7O2/c1-19-14-26(41-30(15-19)42-29-17-24(8-11-37-29)33(34,35)36)23-5-7-28(38-18-23)32(45)9-12-43(13-10-32)31(44)22-4-6-25-27(16-22)40-21(3)20(2)39-25/h4-8,11,14-18,45H,9-10,12-13H2,1-3H3,(H,37,41,42)
InChIKeyOROHAVMXMJHXSS-UHFFFAOYSA-N
XLogP6.29
TPSA117.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone?
The IUPAC name of (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone (CID 121493708) is (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone?
The canonical SMILES for (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(C3(O)CCN(C(=O)c4ccc5nc(C)c(C)nc5c4)CC3)nc2)c1.
What is the InChIKey of (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone?
The InChIKey is OROHAVMXMJHXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N7O2/c1-19-14-26(41-30(15-19)42-29-17-24(8-11-37-29)33(34,35)36)23-5-7-28(38-18-23)32(45)9-12-43(13-10-32)31(44)22-4-6-25-27(16-22)40-21(3)20(2)39-25/h4-8,11,14-18,45H,9-10,12-13H2,1-3H3,(H,37,41,42).
What are the key properties of (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone?
(2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone has a molecular weight of 613.64 g/mol, XLogP of 6.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylquinoxalin-6-yl)-[4-hydroxy-4-[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]piperidin-1-yl]methanone is sourced from PubChem (CID 121493708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).