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

C22H25F3N6O3 — CID 170788722

IUPAC1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1c[nH]c2ncc(C3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12
InChIInChI=1S/C22H25F3N6O3/c1-30-11-13(22(23,24)25)8-15(20(30)32)29-21(33)31(2)14-6-4-12(5-7-14)16-9-26-19-18(28-16)17(34-3)10-27-19/h8-12,14H,4-7H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyDQNFTHZUVUGTCS-UHFFFAOYSA-N
MW478.48 g/mol
LogP3.87
Rot. Bonds4

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

1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (PubChem CID 170788722) has the molecular formula C22H25F3N6O3 and a molecular weight of 478.48 g/mol. Its IUPAC name is 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.

Molecular Properties

Compound Name1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
PubChem CID170788722
Molecular FormulaC22H25F3N6O3
Molecular Weight478.48 g/mol
Exact Mass478.19
IUPAC Name1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea
SMILESCOc1c[nH]c2ncc(C3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12
InChIInChI=1S/C22H25F3N6O3/c1-30-11-13(22(23,24)25)8-15(20(30)32)29-21(33)31(2)14-6-4-12(5-7-14)16-9-26-19-18(28-16)17(34-3)10-27-19/h8-12,14H,4-7H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyDQNFTHZUVUGTCS-UHFFFAOYSA-N
XLogP3.87
TPSA105.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea with MolForge

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Related Compounds

CID 170788298
CID 170788298
CID 170788306
CID 170788306
CID 170788308
CID 170788308
CID 170788398
CID 170788398
CID 170788621
CID 170788621
CID 170788704
CID 170788704
CID 170788747
CID 170788747
CID 170788778
CID 170788778
CID 170788952
CID 170788952
CID 170788981
CID 170788981
CID 170789038
CID 170789038
CID 170788512
CID 170788512

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The IUPAC name of 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea (CID 170788722) is 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea.
What is the SMILES notation for 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The canonical SMILES for 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is COc1c[nH]c2ncc(C3CCC(N(C)C(=O)Nc4cc(C(F)(F)F)cn(C)c4=O)CC3)nc12.
What is the InChIKey of 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
The InChIKey is DQNFTHZUVUGTCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O3/c1-30-11-13(22(23,24)25)8-15(20(30)32)29-21(33)31(2)14-6-4-12(5-7-14)16-9-26-19-18(28-16)17(34-3)10-27-19/h8-12,14H,4-7H2,1-3H3,(H,26,27)(H,29,33).
What are the key properties of 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea?
1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea has a molecular weight of 478.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]urea is sourced from PubChem (CID 170788722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).