1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea

C19H17F6N7O — CID 162663870

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C19H17F6N7O/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)30-17(33)29-12-1-3-32(4-2-12)16-14-8-28-31-15(14)26-9-27-16/h5-9,12H,1-4H2,(H2,29,30,33)(H,26,27,28,31)
InChIKeyKGUGNCJQOQZVJW-UHFFFAOYSA-N
MW473.38 g/mol
LogP4.18
Rot. Bonds3

About 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea

1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea (PubChem CID 162663870) has the molecular formula C19H17F6N7O and a molecular weight of 473.38 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea
PubChem CID162663870
Molecular FormulaC19H17F6N7O
Molecular Weight473.38 g/mol
Exact Mass473.14
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1
InChIInChI=1S/C19H17F6N7O/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)30-17(33)29-12-1-3-32(4-2-12)16-14-8-28-31-15(14)26-9-27-16/h5-9,12H,1-4H2,(H2,29,30,33)(H,26,27,28,31)
InChIKeyKGUGNCJQOQZVJW-UHFFFAOYSA-N
XLogP4.18
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-((4-Amino-1-cyclopentyl-1H-pyrazolo(3,4-d)pyrimidin-3-yl)methyl)phenyl)-N'-(3-(trifluoromethyl)phenyl)urea
CID 25011744
1-{4-[4-Amino-1-(1-Methylethyl)-1h-Pyrazolo[3,4-D]pyrimidin-3-Yl]phenyl}-3-[3-(Trifluoromethyl)phenyl]urea
CID 25011745
n-[4-(3-Amino-1h-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-n'-(3-methylphenyl)urea
CID 11646161
1-[4-(3-amino-2H-pyrazolo[3,4-b]pyridin-4-yl)phenyl]-3-(3,5-dimethylphenyl)urea
CID 11660744
1-[4-(3-amino-1H-pyrazolo[3,4-b]pyrid-4-yl)phenyl]-3-(2-fluoro-5-methylphenyl)urea
CID 11710567
1-(2-fluoroethyl)-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606131
1-methyl-3-(4-(4-morpholino-1-(2,2,2-trifluoroethyl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44606304
(3R)-3-fluoro-N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 57385368
1-[3-(6-methylpyridazin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044553
1-[3-(2-fluoro-4-pyridinyl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-[(1R)-1-phenylethyl]urea
CID 92044895
9-(4,4-Difluorocyclohexyl)-7-methyl-2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)amino]purin-8-one
CID 155521367
6-(4-piperazin-1-ylphenyl)-3-(1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine
CID 60182373

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea (CID 162663870) is 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC1CCN(c2ncnc3[nH]ncc23)CC1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea?
The InChIKey is KGUGNCJQOQZVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N7O/c20-18(21,22)10-5-11(19(23,24)25)7-13(6-10)30-17(33)29-12-1-3-32(4-2-12)16-14-8-28-31-15(14)26-9-27-16/h5-9,12H,1-4H2,(H2,29,30,33)(H,26,27,28,31).
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea?
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea has a molecular weight of 473.38 g/mol, XLogP of 4.18, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(1H-pyrazolo[5,4-d]pyrimidin-4-yl)piperidin-4-yl]urea is sourced from PubChem (CID 162663870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).