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

C21H23F4N7O3 — CID 170788747

IUPAC1-[(3S,4S)-3-fluoro-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1c[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@@H](F)C3)nc12
InChIInChI=1S/C21H23F4N7O3/c1-30-9-11(21(23,24)25)6-13(19(30)33)28-20(34)31(2)14-4-5-32(10-12(14)22)16-8-27-18-17(29-16)15(35-3)7-26-18/h6-9,12,14H,4-5,10H2,1-3H3,(H,26,27)(H,28,34)/t12-,14-/m0/s1
InChIKeyXPZAMOZAFSERLX-JSGCOSHPSA-N
MW497.45 g/mol
LogP2.76
Rot. Bonds4

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

1-[(3S,4S)-3-fluoro-1-(7-methoxy-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 170788747) has the molecular formula C21H23F4N7O3 and a molecular weight of 497.45 g/mol. Its IUPAC name is 1-[(3S,4S)-3-fluoro-1-(7-methoxy-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-[(3S,4S)-3-fluoro-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788747
Molecular FormulaC21H23F4N7O3
Molecular Weight497.45 g/mol
Exact Mass497.18
IUPAC Name1-[(3S,4S)-3-fluoro-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1c[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@@H](F)C3)nc12
InChIInChI=1S/C21H23F4N7O3/c1-30-9-11(21(23,24)25)6-13(19(30)33)28-20(34)31(2)14-4-5-32(10-12(14)22)16-8-27-18-17(29-16)15(35-3)7-26-18/h6-9,12,14H,4-5,10H2,1-3H3,(H,26,27)(H,28,34)/t12-,14-/m0/s1
InChIKeyXPZAMOZAFSERLX-JSGCOSHPSA-N
XLogP2.76
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.45
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4S)-3-fluoro-1-(7-methoxy-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-[(3S,4S)-3-fluoro-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788747) is 1-[(3S,4S)-3-fluoro-1-(7-methoxy-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-[(3S,4S)-3-fluoro-1-(7-methoxy-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-[(3S,4S)-3-fluoro-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is COc1c[nH]c2ncc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)[C@@H](F)C3)nc12.
What is the InChIKey of 1-[(3S,4S)-3-fluoro-1-(7-methoxy-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 XPZAMOZAFSERLX-JSGCOSHPSA-N. The full InChI is InChI=1S/C21H23F4N7O3/c1-30-9-11(21(23,24)25)6-13(19(30)33)28-20(34)31(2)14-4-5-32(10-12(14)22)16-8-27-18-17(29-16)15(35-3)7-26-18/h6-9,12,14H,4-5,10H2,1-3H3,(H,26,27)(H,28,34)/t12-,14-/m0/s1.
What are the key properties of 1-[(3S,4S)-3-fluoro-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)piperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(3S,4S)-3-fluoro-1-(7-methoxy-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 497.45 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4S)-3-fluoro-1-(7-methoxy-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 170788747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).