3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea

C39H50F3N9O4S2 — CID 178004686

IUPAC3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)s7)CC6)c5)CC4)CC3)ccc12
InChIInChI=1S/C39H50F3N9O4S2/c1-43-38(53)51(15-4-22-52)36-33-8-7-29(23-34(33)47(2)46-36)28-11-16-48(17-12-28)26-27-9-18-49(19-10-27)31-5-3-6-32(24-31)57(54,55)50-20-13-30(14-21-50)45-37-44-25-35(56-37)39(40,41)42/h3,5-8,22-25,27-28,30H,4,9-21,26H2,1-2H3,(H,43,53)(H,44,45)
InChIKeyLCHGJDBHGUFAAH-UHFFFAOYSA-N
MW830.02 g/mol
LogP6.14
Rot. Bonds12

About 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea

3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea (PubChem CID 178004686) has the molecular formula C39H50F3N9O4S2 and a molecular weight of 830.02 g/mol. Its IUPAC name is 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea.

Molecular Properties

Compound Name3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea
PubChem CID178004686
Molecular FormulaC39H50F3N9O4S2
Molecular Weight830.02 g/mol
Exact Mass829.34
IUPAC Name3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea
SMILESCNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)s7)CC6)c5)CC4)CC3)ccc12
InChIInChI=1S/C39H50F3N9O4S2/c1-43-38(53)51(15-4-22-52)36-33-8-7-29(23-34(33)47(2)46-36)28-11-16-48(17-12-28)26-27-9-18-49(19-10-27)31-5-3-6-32(24-31)57(54,55)50-20-13-30(14-21-50)45-37-44-25-35(56-37)39(40,41)42/h3,5-8,22-25,27-28,30H,4,9-21,26H2,1-2H3,(H,43,53)(H,44,45)
InChIKeyLCHGJDBHGUFAAH-UHFFFAOYSA-N
XLogP6.14
TPSA136.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.02
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?
The IUPAC name of 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea (CID 178004686) is 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea.
What is the SMILES notation for 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?
The canonical SMILES for 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea is CNC(=O)N(CCC=O)c1nn(C)c2cc(C3CCN(CC4CCN(c5cccc(S(=O)(=O)N6CCC(Nc7ncc(C(F)(F)F)s7)CC6)c5)CC4)CC3)ccc12.
What is the InChIKey of 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?
The InChIKey is LCHGJDBHGUFAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F3N9O4S2/c1-43-38(53)51(15-4-22-52)36-33-8-7-29(23-34(33)47(2)46-36)28-11-16-48(17-12-28)26-27-9-18-49(19-10-27)31-5-3-6-32(24-31)57(54,55)50-20-13-30(14-21-50)45-37-44-25-35(56-37)39(40,41)42/h3,5-8,22-25,27-28,30H,4,9-21,26H2,1-2H3,(H,43,53)(H,44,45).
What are the key properties of 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea?
3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea has a molecular weight of 830.02 g/mol, XLogP of 6.14, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[1-methyl-6-[1-[[1-[3-[4-[[5-(trifluoromethyl)-1,3-thiazol-2-yl]amino]piperidin-1-yl]sulfonylphenyl]piperidin-4-yl]methyl]piperidin-4-yl]indazol-3-yl]-1-(3-oxopropyl)urea is sourced from PubChem (CID 178004686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).