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

C18H24F3N7O — CID 69093447

IUPAC1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCCNc1nc(Nc2cn(C3CCN(C(C)=O)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N7O/c1-4-22-16-14(18(19,20)21)9-23-17(25-16)24-15-10-28(26-11(15)2)13-5-7-27(8-6-13)12(3)29/h9-10,13H,4-8H2,1-3H3,(H2,22,23,24,25)
InChIKeyTUZWQAYKYDMIEH-UHFFFAOYSA-N
MW411.43 g/mol
LogP3.36
Rot. Bonds5

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

1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 69093447) has the molecular formula C18H24F3N7O and a molecular weight of 411.43 g/mol. Its IUPAC name is 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID69093447
Molecular FormulaC18H24F3N7O
Molecular Weight411.43 g/mol
Exact Mass411.20
IUPAC Name1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCCNc1nc(Nc2cn(C3CCN(C(C)=O)CC3)nc2C)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N7O/c1-4-22-16-14(18(19,20)21)9-23-17(25-16)24-15-10-28(26-11(15)2)13-5-7-27(8-6-13)12(3)29/h9-10,13H,4-8H2,1-3H3,(H2,22,23,24,25)
InChIKeyTUZWQAYKYDMIEH-UHFFFAOYSA-N
XLogP3.36
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone (CID 69093447) is 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone is CCNc1nc(Nc2cn(C3CCN(C(C)=O)CC3)nc2C)ncc1C(F)(F)F.
What is the InChIKey of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is TUZWQAYKYDMIEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N7O/c1-4-22-16-14(18(19,20)21)9-23-17(25-16)24-15-10-28(26-11(15)2)13-5-7-27(8-6-13)12(3)29/h9-10,13H,4-8H2,1-3H3,(H2,22,23,24,25).
What are the key properties of 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 411.43 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methylpyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 69093447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).