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

C17H16F4N6 — CID 175485596

IUPAC(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3c(F)cc(F)cc3n2Cc2ncc(F)cn2)CCC1F
InChIInChI=1S/C17H16F4N6/c18-9-3-12(21)16-14(4-9)27(8-15-23-5-10(19)6-24-15)17(25-16)26-2-1-11(20)13(22)7-26/h3-6,11,13H,1-2,7-8,22H2/t11?,13-/m1/s1
InChIKeyPQZGWQDYFRHMCX-GLGOKHISSA-N
MW380.35 g/mol
LogP2.17
Rot. Bonds3

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

(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 175485596) has the molecular formula C17H16F4N6 and a molecular weight of 380.35 g/mol. Its IUPAC name is (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID175485596
Molecular FormulaC17H16F4N6
Molecular Weight380.35 g/mol
Exact Mass380.14
IUPAC Name(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3c(F)cc(F)cc3n2Cc2ncc(F)cn2)CCC1F
InChIInChI=1S/C17H16F4N6/c18-9-3-12(21)16-14(4-9)27(8-15-23-5-10(19)6-24-15)17(25-16)26-2-1-11(20)13(22)7-26/h3-6,11,13H,1-2,7-8,22H2/t11?,13-/m1/s1
InChIKeyPQZGWQDYFRHMCX-GLGOKHISSA-N
XLogP2.17
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 175485596) is (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is N[C@@H]1CN(c2nc3c(F)cc(F)cc3n2Cc2ncc(F)cn2)CCC1F.
What is the InChIKey of (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is PQZGWQDYFRHMCX-GLGOKHISSA-N. The full InChI is InChI=1S/C17H16F4N6/c18-9-3-12(21)16-14(4-9)27(8-15-23-5-10(19)6-24-15)17(25-16)26-2-1-11(20)13(22)7-26/h3-6,11,13H,1-2,7-8,22H2/t11?,13-/m1/s1.
What are the key properties of (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 380.35 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4,6-difluoro-1-[(5-fluoropyrimidin-2-yl)methyl]benzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 175485596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).