6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

C21H20F2N4 — CID 133128051

IUPAC6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2C[C@H](c3cc(F)cc(F)c3)[C@H]3[C@@H]2C2CCN3CC2)n1
InChIInChI=1S/C21H20F2N4/c22-15-8-14(9-16(23)10-15)18-12-27(19-3-1-2-17(11-24)25-19)20-13-4-6-26(7-5-13)21(18)20/h1-3,8-10,13,18,20-21H,4-7,12H2/t18-,20+,21+/m1/s1
InChIKeyODXVAJNIPYGQSU-GIVPXCGWSA-N
MW366.42 g/mol
LogP3.30
Rot. Bonds2

About 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile

6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile (PubChem CID 133128051) has the molecular formula C21H20F2N4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
PubChem CID133128051
Molecular FormulaC21H20F2N4
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile
SMILESN#Cc1cccc(N2C[C@H](c3cc(F)cc(F)c3)[C@H]3[C@@H]2C2CCN3CC2)n1
InChIInChI=1S/C21H20F2N4/c22-15-8-14(9-16(23)10-15)18-12-27(19-3-1-2-17(11-24)25-19)20-13-4-6-26(7-5-13)21(18)20/h1-3,8-10,13,18,20-21H,4-7,12H2/t18-,20+,21+/m1/s1
InChIKeyODXVAJNIPYGQSU-GIVPXCGWSA-N
XLogP3.30
TPSA43.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile (CID 133128051) is 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile is N#Cc1cccc(N2C[C@H](c3cc(F)cc(F)c3)[C@H]3[C@@H]2C2CCN3CC2)n1.
What is the InChIKey of 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
The InChIKey is ODXVAJNIPYGQSU-GIVPXCGWSA-N. The full InChI is InChI=1S/C21H20F2N4/c22-15-8-14(9-16(23)10-15)18-12-27(19-3-1-2-17(11-24)25-19)20-13-4-6-26(7-5-13)21(18)20/h1-3,8-10,13,18,20-21H,4-7,12H2/t18-,20+,21+/m1/s1.
What are the key properties of 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile?
6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile has a molecular weight of 366.42 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 133128051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).