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

C16H16F3N5O2 — CID 118740118

IUPAC2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)11-1-4-20-13(7-11)23-15-21-5-2-12(22-15)10-3-6-24(8-10)14(26)9-25/h1-2,4-5,7,10,25H,3,6,8-9H2,(H,20,21,22,23)
InChIKeyPNSAXCYCMPRNJW-UHFFFAOYSA-N
MW367.33 g/mol
LogP1.94
Rot. Bonds4

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

2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 118740118) has the molecular formula C16H16F3N5O2 and a molecular weight of 367.33 g/mol. Its IUPAC name is 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
PubChem CID118740118
Molecular FormulaC16H16F3N5O2
Molecular Weight367.33 g/mol
Exact Mass367.13
IUPAC Name2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
SMILESO=C(CO)N1CCC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1
InChIInChI=1S/C16H16F3N5O2/c17-16(18,19)11-1-4-20-13(7-11)23-15-21-5-2-12(22-15)10-3-6-24(8-10)14(26)9-25/h1-2,4-5,7,10,25H,3,6,8-9H2,(H,20,21,22,23)
InChIKeyPNSAXCYCMPRNJW-UHFFFAOYSA-N
XLogP1.94
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.33
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 118740118) is 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is O=C(CO)N1CCC(c2ccnc(Nc3cc(C(F)(F)F)ccn3)n2)C1.
What is the InChIKey of 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
The InChIKey is PNSAXCYCMPRNJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O2/c17-16(18,19)11-1-4-20-13(7-11)23-15-21-5-2-12(22-15)10-3-6-24(8-10)14(26)9-25/h1-2,4-5,7,10,25H,3,6,8-9H2,(H,20,21,22,23).
What are the key properties of 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?
2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 367.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[3-[2-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118740118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).