1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C16H16F3N5O — CID 118740116

IUPAC1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C16H16F3N5O/c1-10(25)24-7-4-11(9-24)13-3-6-21-15(22-13)23-14-8-12(2-5-20-14)16(17,18)19/h2-3,5-6,8,11H,4,7,9H2,1H3,(H,20,21,22,23)
InChIKeyLRVMMMXFJSTCJP-UHFFFAOYSA-N
MW351.33 g/mol
LogP2.97
Rot. Bonds3

About 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 118740116) has the molecular formula C16H16F3N5O and a molecular weight of 351.33 g/mol. Its IUPAC name is 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID118740116
Molecular FormulaC16H16F3N5O
Molecular Weight351.33 g/mol
Exact Mass351.13
IUPAC Name1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C16H16F3N5O/c1-10(25)24-7-4-11(9-24)13-3-6-21-15(22-13)23-14-8-12(2-5-20-14)16(17,18)19/h2-3,5-6,8,11H,4,7,9H2,1H3,(H,20,21,22,23)
InChIKeyLRVMMMXFJSTCJP-UHFFFAOYSA-N
XLogP2.97
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 118740116) is 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1.
What is the InChIKey of 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is LRVMMMXFJSTCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O/c1-10(25)24-7-4-11(9-24)13-3-6-21-15(22-13)23-14-8-12(2-5-20-14)16(17,18)19/h2-3,5-6,8,11H,4,7,9H2,1H3,(H,20,21,22,23).
What are the key properties of 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 351.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118740116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).