(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine

C17H17F3N6 — CID 155193884

IUPAC(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESN[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ncc(F)cn2)CC[C@H]1F
InChIInChI=1S/C17H17F3N6/c18-10-1-2-14-15(5-10)26(9-16-22-6-11(19)7-23-16)17(24-14)25-4-3-12(20)13(21)8-25/h1-2,5-7,12-13H,3-4,8-9,21H2/t12-,13-/m1/s1
InChIKeyDONHKZQWJGOSSY-CHWSQXEVSA-N
MW362.36 g/mol
LogP2.03
Rot. Bonds3

About (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine

(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine (PubChem CID 155193884) has the molecular formula C17H17F3N6 and a molecular weight of 362.36 g/mol. Its IUPAC name is (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
PubChem CID155193884
Molecular FormulaC17H17F3N6
Molecular Weight362.36 g/mol
Exact Mass362.15
IUPAC Name(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine
SMILESN[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ncc(F)cn2)CC[C@H]1F
InChIInChI=1S/C17H17F3N6/c18-10-1-2-14-15(5-10)26(9-16-22-6-11(19)7-23-16)17(24-14)25-4-3-12(20)13(21)8-25/h1-2,5-7,12-13H,3-4,8-9,21H2/t12-,13-/m1/s1
InChIKeyDONHKZQWJGOSSY-CHWSQXEVSA-N
XLogP2.03
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.36
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The IUPAC name of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine (CID 155193884) is (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine.
What is the SMILES notation for (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The canonical SMILES for (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine is N[C@@H]1CN(c2nc3ccc(F)cc3n2Cc2ncc(F)cn2)CC[C@H]1F.
What is the InChIKey of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
The InChIKey is DONHKZQWJGOSSY-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H17F3N6/c18-10-1-2-14-15(5-10)26(9-16-22-6-11(19)7-23-16)17(24-14)25-4-3-12(20)13(21)8-25/h1-2,5-7,12-13H,3-4,8-9,21H2/t12-,13-/m1/s1.
What are the key properties of (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine?
(3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine has a molecular weight of 362.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-fluoro-1-[6-fluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]piperidin-3-amine is sourced from PubChem (CID 155193884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).