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

C23H28F3N7O3 — CID 170788639

IUPAC1-[(2R,4S)-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOCc1cc2nc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C[C@H]3C)cnc2[nH]1
InChIInChI=1S/C23H28F3N7O3/c1-13-7-16(5-6-33(13)19-10-27-20-17(29-19)9-15(28-20)12-36-4)32(3)22(35)30-18-8-14(23(24,25)26)11-31(2)21(18)34/h8-11,13,16H,5-7,12H2,1-4H3,(H,27,28)(H,30,35)/t13-,16+/m1/s1
InChIKeyVAYDCCKQMWAYHM-CJNGLKHVSA-N
MW507.52 g/mol
LogP3.34
Rot. Bonds5

About 1-[(2R,4S)-1-[6-(methoxymethyl)-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-[6-(methoxymethyl)-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 170788639) has the molecular formula C23H28F3N7O3 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[(2R,4S)-1-[6-(methoxymethyl)-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-[6-(methoxymethyl)-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 CID170788639
Molecular FormulaC23H28F3N7O3
Molecular Weight507.52 g/mol
Exact Mass507.22
IUPAC Name1-[(2R,4S)-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOCc1cc2nc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C[C@H]3C)cnc2[nH]1
InChIInChI=1S/C23H28F3N7O3/c1-13-7-16(5-6-33(13)19-10-27-20-17(29-19)9-15(28-20)12-36-4)32(3)22(35)30-18-8-14(23(24,25)26)11-31(2)21(18)34/h8-11,13,16H,5-7,12H2,1-4H3,(H,27,28)(H,30,35)/t13-,16+/m1/s1
InChIKeyVAYDCCKQMWAYHM-CJNGLKHVSA-N
XLogP3.34
TPSA108.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[(2R,4S)-1-[6-(methoxymethyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-2-methylpiperidin-4-yl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S)-1-[6-(methoxymethyl)-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-[6-(methoxymethyl)-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 170788639) is 1-[(2R,4S)-1-[6-(methoxymethyl)-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-[6-(methoxymethyl)-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-[6-(methoxymethyl)-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 COCc1cc2nc(N3CC[C@H](N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)C[C@H]3C)cnc2[nH]1.
What is the InChIKey of 1-[(2R,4S)-1-[6-(methoxymethyl)-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 VAYDCCKQMWAYHM-CJNGLKHVSA-N. The full InChI is InChI=1S/C23H28F3N7O3/c1-13-7-16(5-6-33(13)19-10-27-20-17(29-19)9-15(28-20)12-36-4)32(3)22(35)30-18-8-14(23(24,25)26)11-31(2)21(18)34/h8-11,13,16H,5-7,12H2,1-4H3,(H,27,28)(H,30,35)/t13-,16+/m1/s1.
What are the key properties of 1-[(2R,4S)-1-[6-(methoxymethyl)-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-[6-(methoxymethyl)-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 507.52 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S)-1-[6-(methoxymethyl)-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 170788639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).