3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea

C22H27F3N6O3 — CID 170788553

IUPAC3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea
SMILESCOc1c[nH]c2ncc(C3CCC(N(C)C(=O)NC4=CC(C(F)(F)F)=CN(C)C4O)CC3)nc12
InChIInChI=1S/C22H27F3N6O3/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/h8-12,14,20,32H,4-7H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyRZBCDWFEXFXHOW-UHFFFAOYSA-N
MW480.49 g/mol
LogP3.23
Rot. Bonds4

About 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea

3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea (PubChem CID 170788553) has the molecular formula C22H27F3N6O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea.

Molecular Properties

Compound Name3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea
PubChem CID170788553
Molecular FormulaC22H27F3N6O3
Molecular Weight480.49 g/mol
Exact Mass480.21
IUPAC Name3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea
SMILESCOc1c[nH]c2ncc(C3CCC(N(C)C(=O)NC4=CC(C(F)(F)F)=CN(C)C4O)CC3)nc12
InChIInChI=1S/C22H27F3N6O3/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/h8-12,14,20,32H,4-7H2,1-3H3,(H,26,27)(H,29,33)
InChIKeyRZBCDWFEXFXHOW-UHFFFAOYSA-N
XLogP3.23
TPSA106.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea?
The IUPAC name of 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea (CID 170788553) is 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea.
What is the SMILES notation for 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea?
The canonical SMILES for 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea is COc1c[nH]c2ncc(C3CCC(N(C)C(=O)NC4=CC(C(F)(F)F)=CN(C)C4O)CC3)nc12.
What is the InChIKey of 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea?
The InChIKey is RZBCDWFEXFXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O3/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/h8-12,14,20,32H,4-7H2,1-3H3,(H,26,27)(H,29,33).
What are the key properties of 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea?
3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea has a molecular weight of 480.49 g/mol, XLogP of 3.23, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1-methyl-5-(trifluoromethyl)-2H-pyridin-3-yl]-1-[4-(7-methoxy-5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohexyl]-1-methylurea is sourced from PubChem (CID 170788553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).