3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C19H20F4N4O2 — CID 118958478

IUPAC3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESOC1(CNC2CC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C19H20F4N4O2/c20-12-2-1-3-14(8-12)29-16-9-15(19(21,22)23)25-17(26-16)27-7-6-18(28,11-27)10-24-13-4-5-13/h1-3,8-9,13,24,28H,4-7,10-11H2
InChIKeyPBLWXFOIRNATKO-UHFFFAOYSA-N
MW412.39 g/mol
LogP3.12
Rot. Bonds6

About 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 118958478) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID118958478
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESOC1(CNC2CC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1
InChIInChI=1S/C19H20F4N4O2/c20-12-2-1-3-14(8-12)29-16-9-15(19(21,22)23)25-17(26-16)27-7-6-18(28,11-27)10-24-13-4-5-13/h1-3,8-9,13,24,28H,4-7,10-11H2
InChIKeyPBLWXFOIRNATKO-UHFFFAOYSA-N
XLogP3.12
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 118958478) is 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is OC1(CNC2CC2)CCN(c2nc(Oc3cccc(F)c3)cc(C(F)(F)F)n2)C1.
What is the InChIKey of 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is PBLWXFOIRNATKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c20-12-2-1-3-14(8-12)29-16-9-15(19(21,22)23)25-17(26-16)27-7-6-18(28,11-27)10-24-13-4-5-13/h1-3,8-9,13,24,28H,4-7,10-11H2.
What are the key properties of 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 412.39 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclopropylamino)methyl]-1-[4-(3-fluorophenoxy)-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 118958478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).