5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one

C16H20F3N7O — CID 69083381

IUPAC5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one
SMILESCCNc1nc(Nc2cn(C3CCC(=O)NC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H20F3N7O/c1-3-20-14-11(16(17,18)19)7-22-15(24-14)23-12-8-26(25-9(12)2)10-4-5-13(27)21-6-10/h7-8,10H,3-6H2,1-2H3,(H,21,27)(H2,20,22,23,24)
InChIKeyAWCOMTNQFIPOKP-UHFFFAOYSA-N
MW383.38 g/mol
LogP2.63
Rot. Bonds5

About 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one

5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one (PubChem CID 69083381) has the molecular formula C16H20F3N7O and a molecular weight of 383.38 g/mol. Its IUPAC name is 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one.

Molecular Properties

Compound Name5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one
PubChem CID69083381
Molecular FormulaC16H20F3N7O
Molecular Weight383.38 g/mol
Exact Mass383.17
IUPAC Name5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one
SMILESCCNc1nc(Nc2cn(C3CCC(=O)NC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C16H20F3N7O/c1-3-20-14-11(16(17,18)19)7-22-15(24-14)23-12-8-26(25-9(12)2)10-4-5-13(27)21-6-10/h7-8,10H,3-6H2,1-2H3,(H,21,27)(H2,20,22,23,24)
InChIKeyAWCOMTNQFIPOKP-UHFFFAOYSA-N
XLogP2.63
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.38
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one?
The IUPAC name of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one (CID 69083381) is 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one.
What is the SMILES notation for 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one?
The canonical SMILES for 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one is CCNc1nc(Nc2cn(C3CCC(=O)NC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one?
The InChIKey is AWCOMTNQFIPOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N7O/c1-3-20-14-11(16(17,18)19)7-22-15(24-14)23-12-8-26(25-9(12)2)10-4-5-13(27)21-6-10/h7-8,10H,3-6H2,1-2H3,(H,21,27)(H2,20,22,23,24).
What are the key properties of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one?
5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one has a molecular weight of 383.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-2-one is sourced from PubChem (CID 69083381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).