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

C32H28F3N7O — CID 119098986

IUPACisoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cc5ccccc5cn4)CC3)nc2)c1
InChIInChI=1S/C32H28F3N7O/c1-20-14-26(40-30(15-20)41-29-17-24(8-11-36-29)32(33,34)35)23-6-7-28(38-19-23)39-25-9-12-42(13-10-25)31(43)27-16-21-4-2-3-5-22(21)18-37-27/h2-8,11,14-19,25H,9-10,12-13H2,1H3,(H,38,39)(H,36,40,41)
InChIKeyQBAZJUDXESJULM-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.87
Rot. Bonds6

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

isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (PubChem CID 119098986) has the molecular formula C32H28F3N7O and a molecular weight of 583.62 g/mol. Its IUPAC name is isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameisoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
PubChem CID119098986
Molecular FormulaC32H28F3N7O
Molecular Weight583.62 g/mol
Exact Mass583.23
IUPAC Nameisoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cc5ccccc5cn4)CC3)nc2)c1
InChIInChI=1S/C32H28F3N7O/c1-20-14-26(40-30(15-20)41-29-17-24(8-11-36-29)32(33,34)35)23-6-7-28(38-19-23)39-25-9-12-42(13-10-25)31(43)27-16-21-4-2-3-5-22(21)18-37-27/h2-8,11,14-19,25H,9-10,12-13H2,1H3,(H,38,39)(H,36,40,41)
InChIKeyQBAZJUDXESJULM-UHFFFAOYSA-N
XLogP6.87
TPSA95.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The IUPAC name of isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone (CID 119098986) is isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone.
What is the SMILES notation for isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The canonical SMILES for isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2ccc(NC3CCN(C(=O)c4cc5ccccc5cn4)CC3)nc2)c1.
What is the InChIKey of isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
The InChIKey is QBAZJUDXESJULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3N7O/c1-20-14-26(40-30(15-20)41-29-17-24(8-11-36-29)32(33,34)35)23-6-7-28(38-19-23)39-25-9-12-42(13-10-25)31(43)27-16-21-4-2-3-5-22(21)18-37-27/h2-8,11,14-19,25H,9-10,12-13H2,1H3,(H,38,39)(H,36,40,41).
What are the key properties of isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone?
isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone has a molecular weight of 583.62 g/mol, XLogP of 6.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinolin-3-yl-[4-[[5-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]-2-pyridinyl]amino]piperidin-1-yl]methanone is sourced from PubChem (CID 119098986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).