1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea

C21H21F3N6O2 — CID 170788543

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CC=C(c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C21H21F3N6O2/c1-29-11-13(21(22,23)24)9-16(19(29)31)28-20(32)30(2)14-5-3-12(4-6-14)17-10-26-18-15(27-17)7-8-25-18/h3,7-11,14H,4-6H2,1-2H3,(H,25,26)(H,28,32)/t14-/m0/s1
InChIKeyNTLRWIOYBWZOSW-AWEZNQCLSA-N
MW446.43 g/mol
LogP3.78
Rot. Bonds3

About 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea (PubChem CID 170788543) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea
PubChem CID170788543
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea
SMILESCN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CC=C(c2cnc3[nH]ccc3n2)CC1
InChIInChI=1S/C21H21F3N6O2/c1-29-11-13(21(22,23)24)9-16(19(29)31)28-20(32)30(2)14-5-3-12(4-6-14)17-10-26-18-15(27-17)7-8-25-18/h3,7-11,14H,4-6H2,1-2H3,(H,25,26)(H,28,32)/t14-/m0/s1
InChIKeyNTLRWIOYBWZOSW-AWEZNQCLSA-N
XLogP3.78
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea (CID 170788543) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea.
What is the SMILES notation for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea is CN(C(=O)Nc1cc(C(F)(F)F)cn(C)c1=O)[C@H]1CC=C(c2cnc3[nH]ccc3n2)CC1.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
The InChIKey is NTLRWIOYBWZOSW-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-29-11-13(21(22,23)24)9-16(19(29)31)28-20(32)30(2)14-5-3-12(4-6-14)17-10-26-18-15(27-17)7-8-25-18/h3,7-11,14H,4-6H2,1-2H3,(H,25,26)(H,28,32)/t14-/m0/s1.
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea has a molecular weight of 446.43 g/mol, XLogP of 3.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1R)-4-(5H-pyrrolo[2,3-b]pyrazin-2-yl)cyclohex-3-en-1-yl]urea is sourced from PubChem (CID 170788543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).