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

C17H22F3N7O — CID 69080996

IUPAC5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one
SMILESCCNc1nc(Nc2cn(C3CCC(=O)N(C)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H22F3N7O/c1-4-21-15-12(17(18,19)20)7-22-16(24-15)23-13-9-27(25-10(13)2)11-5-6-14(28)26(3)8-11/h7,9,11H,4-6,8H2,1-3H3,(H2,21,22,23,24)
InChIKeyNSZPRBRTBZVNND-UHFFFAOYSA-N
MW397.41 g/mol
LogP2.97
Rot. Bonds5

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

5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one (PubChem CID 69080996) has the molecular formula C17H22F3N7O and a molecular weight of 397.41 g/mol. Its IUPAC name is 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one.

Molecular Properties

Compound Name5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one
PubChem CID69080996
Molecular FormulaC17H22F3N7O
Molecular Weight397.41 g/mol
Exact Mass397.18
IUPAC Name5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one
SMILESCCNc1nc(Nc2cn(C3CCC(=O)N(C)C3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C17H22F3N7O/c1-4-21-15-12(17(18,19)20)7-22-16(24-15)23-13-9-27(25-10(13)2)11-5-6-14(28)26(3)8-11/h7,9,11H,4-6,8H2,1-3H3,(H2,21,22,23,24)
InChIKeyNSZPRBRTBZVNND-UHFFFAOYSA-N
XLogP2.97
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.41
LogP ≤ 52.97
H-Bond Donors ≤ 52
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]-1-methylpiperidin-2-one?
The IUPAC name of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one (CID 69080996) is 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one.
What is the SMILES notation for 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one?
The canonical SMILES for 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one is CCNc1nc(Nc2cn(C3CCC(=O)N(C)C3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one?
The InChIKey is NSZPRBRTBZVNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N7O/c1-4-21-15-12(17(18,19)20)7-22-16(24-15)23-13-9-27(25-10(13)2)11-5-6-14(28)26(3)8-11/h7,9,11H,4-6,8H2,1-3H3,(H2,21,22,23,24).
What are the key properties of 5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one?
5-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]-1-methylpiperidin-2-one has a molecular weight of 397.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 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]-1-methylpiperidin-2-one is sourced from PubChem (CID 69080996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).