1-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C21H22F5N7O2 — CID 170788356

IUPAC1-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1cc2nc(N3CC[C@@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C(F)(F)C3)cnc2[nH]1
InChIInChI=1S/C21H22F5N7O2/c1-11-6-13-17(28-11)27-8-16(29-13)33-5-4-15(20(22,23)10-33)32(3)19(35)30-14-7-12(21(24,25)26)9-31(2)18(14)34/h6-9,15H,4-5,10H2,1-3H3,(H,27,28)(H,30,35)/t15-/m1/s1
InChIKeyYYZWSGKWQCYKNO-OAHLLOKOSA-N
MW499.44 g/mol
LogP3.36
Rot. Bonds3

About 1-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

1-[(4R)-3,3-difluoro-1-(6-methyl-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 170788356) has the molecular formula C21H22F5N7O2 and a molecular weight of 499.44 g/mol. Its IUPAC name is 1-[(4R)-3,3-difluoro-1-(6-methyl-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-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788356
Molecular FormulaC21H22F5N7O2
Molecular Weight499.44 g/mol
Exact Mass499.18
IUPAC Name1-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCc1cc2nc(N3CC[C@@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C(F)(F)C3)cnc2[nH]1
InChIInChI=1S/C21H22F5N7O2/c1-11-6-13-17(28-11)27-8-16(29-13)33-5-4-15(20(22,23)10-33)32(3)19(35)30-14-7-12(21(24,25)26)9-31(2)18(14)34/h6-9,15H,4-5,10H2,1-3H3,(H,27,28)(H,30,35)/t15-/m1/s1
InChIKeyYYZWSGKWQCYKNO-OAHLLOKOSA-N
XLogP3.36
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-3,3-difluoro-1-(6-methyl-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-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788356) is 1-[(4R)-3,3-difluoro-1-(6-methyl-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-[(4R)-3,3-difluoro-1-(6-methyl-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-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is Cc1cc2nc(N3CC[C@@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C(F)(F)C3)cnc2[nH]1.
What is the InChIKey of 1-[(4R)-3,3-difluoro-1-(6-methyl-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 YYZWSGKWQCYKNO-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H22F5N7O2/c1-11-6-13-17(28-11)27-8-16(29-13)33-5-4-15(20(22,23)10-33)32(3)19(35)30-14-7-12(21(24,25)26)9-31(2)18(14)34/h6-9,15H,4-5,10H2,1-3H3,(H,27,28)(H,30,35)/t15-/m1/s1.
What are the key properties of 1-[(4R)-3,3-difluoro-1-(6-methyl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(4R)-3,3-difluoro-1-(6-methyl-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 499.44 g/mol, XLogP of 3.36, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-3,3-difluoro-1-(6-methyl-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 170788356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).