1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C22H26F3N7O2 — CID 170788350

IUPAC1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]ccc3n2)CC1(C)C
InChIInChI=1S/C22H26F3N7O2/c1-21(2)12-32(17-10-27-18-14(28-17)5-7-26-18)8-6-16(21)31(4)20(34)29-15-9-13(22(23,24)25)11-30(3)19(15)33/h5,7,9-11,16H,6,8,12H2,1-4H3,(H,26,27)(H,29,34)/t16-/m0/s1
InChIKeyFGYZHCAAFIDTOX-INIZCTEOSA-N
MW477.49 g/mol
LogP3.44
Rot. Bonds3

About 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788350) has the molecular formula C22H26F3N7O2 and a molecular weight of 477.49 g/mol. Its IUPAC name is 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788350
Molecular FormulaC22H26F3N7O2
Molecular Weight477.49 g/mol
Exact Mass477.21
IUPAC Name1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]ccc3n2)CC1(C)C
InChIInChI=1S/C22H26F3N7O2/c1-21(2)12-32(17-10-27-18-14(28-17)5-7-26-18)8-6-16(21)31(4)20(34)29-15-9-13(22(23,24)25)11-30(3)19(15)33/h5,7,9-11,16H,6,8,12H2,1-4H3,(H,26,27)(H,29,34)/t16-/m0/s1
InChIKeyFGYZHCAAFIDTOX-INIZCTEOSA-N
XLogP3.44
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788350) is 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]ccc3n2)CC1(C)C.
What is the InChIKey of 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is FGYZHCAAFIDTOX-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26F3N7O2/c1-21(2)12-32(17-10-27-18-14(28-17)5-7-26-18)8-6-16(21)31(4)20(34)29-15-9-13(22(23,24)25)11-30(3)19(15)33/h5,7,9-11,16H,6,8,12H2,1-4H3,(H,26,27)(H,29,34)/t16-/m0/s1.
What are the key properties of 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 477.49 g/mol, XLogP of 3.44, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-3,3-dimethyl-1-(5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).