1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea

C24H27F5N8O3 — CID 170789015

About 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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-difluoro-1-(7-morpholin-4-yl-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 170789015) has the molecular formula C24H27F5N8O3 and a molecular weight of 570.52 g/mol. Its IUPAC name is 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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 Name: 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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: 170789015
• Molecular Formula: C24H27F5N8O3
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.21
• IUPAC Name: 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
• SMILES: CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CCN(c2cnc3[nH]cc(N4CCOCC4)c3n2)CC1(F)F
• InChI: InChI=1S/C24H27F5N8O3/c1-34-12-14(24(27,28)29)9-15(21(34)38)32-22(39)35(2)17-3-4-37(13-23(17,25)26)18-11-31-20-19(33-18)16(10-30-20)36-5-7-40-8-6-36/h9-12,17H,3-8,13H2,1-2H3,(H,30,31)(H,32,39)/t17-/m0/s1
• InChIKey: YGGOAKZDGQJMFX-KRWDZBQOSA-N
• XLogP: 2.89
• TPSA: 111.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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-difluoro-1-(7-morpholin-4-yl-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170789015) is 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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-difluoro-1-(7-morpholin-4-yl-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-difluoro-1-(7-morpholin-4-yl-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]cc(N4CCOCC4)c3n2)CC1(F)F.

What is the InChIKey of 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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 YGGOAKZDGQJMFX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H27F5N8O3/c1-34-12-14(24(27,28)29)9-15(21(34)38)32-22(39)35(2)17-3-4-37(13-23(17,25)26)18-11-31-20-19(33-18)16(10-30-20)36-5-7-40-8-6-36/h9-12,17H,3-8,13H2,1-2H3,(H,30,31)(H,32,39)/t17-/m0/s1.

What are the key properties of 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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-difluoro-1-(7-morpholin-4-yl-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 570.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-3,3-difluoro-1-(7-morpholin-4-yl-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 170789015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).