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

C22H26F3N7O3 — CID 170788988

IUPAC1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-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[C@H]3C)nc12
InChIInChI=1S/C22H26F3N7O3/c1-12-7-14(5-6-32(12)17-10-27-19-18(29-17)16(35-4)9-26-19)31(3)21(34)28-15-8-13(22(23,24)25)11-30(2)20(15)33/h8-12,14H,5-7H2,1-4H3,(H,26,27)(H,28,34)/t12-,14+/m1/s1
InChIKeyYASZHMIRWHQFDJ-OCCSQVGLSA-N
MW493.49 g/mol
LogP3.21
Rot. Bonds4

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

1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788988) has the molecular formula C22H26F3N7O3 and a molecular weight of 493.49 g/mol. Its IUPAC name is 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788988
Molecular FormulaC22H26F3N7O3
Molecular Weight493.49 g/mol
Exact Mass493.20
IUPAC Name1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-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[C@H]3C)nc12
InChIInChI=1S/C22H26F3N7O3/c1-12-7-14(5-6-32(12)17-10-27-19-18(29-17)16(35-4)9-26-19)31(3)21(34)28-15-8-13(22(23,24)25)11-30(2)20(15)33/h8-12,14H,5-7H2,1-4H3,(H,26,27)(H,28,34)/t12-,14+/m1/s1
InChIKeyYASZHMIRWHQFDJ-OCCSQVGLSA-N
XLogP3.21
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.49
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788988) is 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-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[C@H]3C)nc12.
What is the InChIKey of 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is YASZHMIRWHQFDJ-OCCSQVGLSA-N. The full InChI is InChI=1S/C22H26F3N7O3/c1-12-7-14(5-6-32(12)17-10-27-19-18(29-17)16(35-4)9-26-19)31(3)21(34)28-15-8-13(22(23,24)25)11-30(2)20(15)33/h8-12,14H,5-7H2,1-4H3,(H,26,27)(H,28,34)/t12-,14+/m1/s1.
What are the key properties of 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 493.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-1-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).