N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine

C34H43F3N8O2S — CID 177048809

IUPACN,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine
SMILESCNc1nn(C)c2cc(C3CCN(CC(C)Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)(F)F)cn6)CC5)c4)CC3)ccc12
InChIInChI=1S/C34H43F3N8O2S/c1-23(22-44-13-9-25(10-14-44)26-7-8-30-31(19-26)43(3)42-32(30)38-2)17-24-5-4-6-29(18-24)48(46)45-15-11-27(12-16-45)41-33-39-20-28(21-40-33)47-34(35,36)37/h4-8,18-21,23,25,27H,9-17,22H2,1-3H3,(H,38,42)(H,39,40,41)
InChIKeyCVXWJPQOEURPLA-UHFFFAOYSA-N
MW684.83 g/mol
LogP5.96
Rot. Bonds11

About N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine

N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine (PubChem CID 177048809) has the molecular formula C34H43F3N8O2S and a molecular weight of 684.83 g/mol. Its IUPAC name is N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine.

Molecular Properties

Compound NameN,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine
PubChem CID177048809
Molecular FormulaC34H43F3N8O2S
Molecular Weight684.83 g/mol
Exact Mass684.32
IUPAC NameN,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine
SMILESCNc1nn(C)c2cc(C3CCN(CC(C)Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)(F)F)cn6)CC5)c4)CC3)ccc12
InChIInChI=1S/C34H43F3N8O2S/c1-23(22-44-13-9-25(10-14-44)26-7-8-30-31(19-26)43(3)42-32(30)38-2)17-24-5-4-6-29(18-24)48(46)45-15-11-27(12-16-45)41-33-39-20-28(21-40-33)47-34(35,36)37/h4-8,18-21,23,25,27H,9-17,22H2,1-3H3,(H,38,42)(H,39,40,41)
InChIKeyCVXWJPQOEURPLA-UHFFFAOYSA-N
XLogP5.96
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 55.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine?
The IUPAC name of N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine (CID 177048809) is N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine.
What is the SMILES notation for N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine?
The canonical SMILES for N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine is CNc1nn(C)c2cc(C3CCN(CC(C)Cc4cccc(S(=O)N5CCC(Nc6ncc(OC(F)(F)F)cn6)CC5)c4)CC3)ccc12.
What is the InChIKey of N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine?
The InChIKey is CVXWJPQOEURPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N8O2S/c1-23(22-44-13-9-25(10-14-44)26-7-8-30-31(19-26)43(3)42-32(30)38-2)17-24-5-4-6-29(18-24)48(46)45-15-11-27(12-16-45)41-33-39-20-28(21-40-33)47-34(35,36)37/h4-8,18-21,23,25,27H,9-17,22H2,1-3H3,(H,38,42)(H,39,40,41).
What are the key properties of N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine?
N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine has a molecular weight of 684.83 g/mol, XLogP of 5.96, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,1-dimethyl-6-[1-[2-methyl-3-[3-[4-[[5-(trifluoromethoxy)pyrimidin-2-yl]amino]piperidin-1-yl]sulfinylphenyl]propyl]piperidin-4-yl]indazol-3-amine is sourced from PubChem (CID 177048809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).