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

C20H20F3N7O2 — CID 170788615

IUPAC1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-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]ncc3n2)CC1
InChIInChI=1S/C20H20F3N7O2/c1-29-10-12(20(21,22)23)7-14(18(29)31)27-19(32)30(2)13-5-3-11(4-6-13)15-8-24-17-16(26-15)9-25-28-17/h3,7-10,13H,4-6H2,1-2H3,(H,27,32)(H,24,25,28)/t13-/m1/s1
InChIKeyQVMCBUGSELVYHC-CYBMUJFWSA-N
MW447.42 g/mol
LogP3.17
Rot. Bonds3

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

1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea (PubChem CID 170788615) has the molecular formula C20H20F3N7O2 and a molecular weight of 447.42 g/mol. Its IUPAC name is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea
PubChem CID170788615
Molecular FormulaC20H20F3N7O2
Molecular Weight447.42 g/mol
Exact Mass447.16
IUPAC Name1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-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]ncc3n2)CC1
InChIInChI=1S/C20H20F3N7O2/c1-29-10-12(20(21,22)23)7-14(18(29)31)27-19(32)30(2)13-5-3-11(4-6-13)15-8-24-17-16(26-15)9-25-28-17/h3,7-10,13H,4-6H2,1-2H3,(H,27,32)(H,24,25,28)/t13-/m1/s1
InChIKeyQVMCBUGSELVYHC-CYBMUJFWSA-N
XLogP3.17
TPSA108.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.42
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea?
The IUPAC name of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea (CID 170788615) is 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-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-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea?
The canonical SMILES for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-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]ncc3n2)CC1.
What is the InChIKey of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea?
The InChIKey is QVMCBUGSELVYHC-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H20F3N7O2/c1-29-10-12(20(21,22)23)7-14(18(29)31)27-19(32)30(2)13-5-3-11(4-6-13)15-8-24-17-16(26-15)9-25-28-17/h3,7-10,13H,4-6H2,1-2H3,(H,27,32)(H,24,25,28)/t13-/m1/s1.
What are the key properties of 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea?
1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea has a molecular weight of 447.42 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[1-methyl-2-oxo-5-(trifluoromethyl)-3-pyridinyl]-1-[(1S)-4-(1H-pyrazolo[3,4-b]pyrazin-5-yl)cyclohex-3-en-1-yl]urea is sourced from PubChem (CID 170788615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).