6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane

C16H15F4N5 — CID 172881443

IUPAC6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cccnc1CN1C2CC1CN(c1cc(C(F)(F)F)ncn1)C2
InChIInChI=1S/C16H15F4N5/c17-12-2-1-3-21-13(12)8-25-10-4-11(25)7-24(6-10)15-5-14(16(18,19)20)22-9-23-15/h1-3,5,9-11H,4,6-8H2
InChIKeyKVFIKVLRBKZSLR-UHFFFAOYSA-N
MW353.32 g/mol
LogP2.49
Rot. Bonds3

About 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane

6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 172881443) has the molecular formula C16H15F4N5 and a molecular weight of 353.32 g/mol. Its IUPAC name is 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID172881443
Molecular FormulaC16H15F4N5
Molecular Weight353.32 g/mol
Exact Mass353.13
IUPAC Name6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane
SMILESFc1cccnc1CN1C2CC1CN(c1cc(C(F)(F)F)ncn1)C2
InChIInChI=1S/C16H15F4N5/c17-12-2-1-3-21-13(12)8-25-10-4-11(25)7-24(6-10)15-5-14(16(18,19)20)22-9-23-15/h1-3,5,9-11H,4,6-8H2
InChIKeyKVFIKVLRBKZSLR-UHFFFAOYSA-N
XLogP2.49
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.32
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane (CID 172881443) is 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane is Fc1cccnc1CN1C2CC1CN(c1cc(C(F)(F)F)ncn1)C2.
What is the InChIKey of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is KVFIKVLRBKZSLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F4N5/c17-12-2-1-3-21-13(12)8-25-10-4-11(25)7-24(6-10)15-5-14(16(18,19)20)22-9-23-15/h1-3,5,9-11H,4,6-8H2.
What are the key properties of 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane?
6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 353.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-fluoro-2-pyridinyl)methyl]-3-[6-(trifluoromethyl)pyrimidin-4-yl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 172881443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).