(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

C17H16ClF3N6 — CID 175561709

IUPAC(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2Cc2ncc(Cl)cn2)CCC1F
InChIInChI=1S/C17H16ClF3N6/c18-9-5-23-16(24-6-9)8-27-15-4-12(21)11(20)3-14(15)25-17(27)26-2-1-10(19)13(22)7-26/h3-6,10,13H,1-2,7-8,22H2/t10?,13-/m1/s1
InChIKeyPRFAUSZMWCPYTH-JLOHTSLTSA-N
MW396.80 g/mol
LogP2.68
Rot. Bonds3

About (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine

(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (PubChem CID 175561709) has the molecular formula C17H16ClF3N6 and a molecular weight of 396.80 g/mol. Its IUPAC name is (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.

Molecular Properties

Compound Name(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
PubChem CID175561709
Molecular FormulaC17H16ClF3N6
Molecular Weight396.80 g/mol
Exact Mass396.11
IUPAC Name(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine
SMILESN[C@@H]1CN(c2nc3cc(F)c(F)cc3n2Cc2ncc(Cl)cn2)CCC1F
InChIInChI=1S/C17H16ClF3N6/c18-9-5-23-16(24-6-9)8-27-15-4-12(21)11(20)3-14(15)25-17(27)26-2-1-10(19)13(22)7-26/h3-6,10,13H,1-2,7-8,22H2/t10?,13-/m1/s1
InChIKeyPRFAUSZMWCPYTH-JLOHTSLTSA-N
XLogP2.68
TPSA72.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.80
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The IUPAC name of (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine (CID 175561709) is (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine.
What is the SMILES notation for (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The canonical SMILES for (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is N[C@@H]1CN(c2nc3cc(F)c(F)cc3n2Cc2ncc(Cl)cn2)CCC1F.
What is the InChIKey of (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
The InChIKey is PRFAUSZMWCPYTH-JLOHTSLTSA-N. The full InChI is InChI=1S/C17H16ClF3N6/c18-9-5-23-16(24-6-9)8-27-15-4-12(21)11(20)3-14(15)25-17(27)26-2-1-10(19)13(22)7-26/h3-6,10,13H,1-2,7-8,22H2/t10?,13-/m1/s1.
What are the key properties of (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine?
(3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine has a molecular weight of 396.80 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[1-[(5-chloropyrimidin-2-yl)methyl]-5,6-difluorobenzimidazol-2-yl]-4-fluoropiperidin-3-amine is sourced from PubChem (CID 175561709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).