3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine

C21H24F2N4 — CID 133128594

IUPAC3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
SMILESNc1ncccc1CN1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H24F2N4/c22-17-5-1-4-15(18(17)23)16-12-27(11-14-3-2-8-25-21(14)24)19-13-6-9-26(10-7-13)20(16)19/h1-5,8,13,16,19-20H,6-7,9-12H2,(H2,24,25)/t16-,19+,20+/m1/s1
InChIKeyQJKCAYPGEVHYNA-UXPWSPDFSA-N
MW370.45 g/mol
LogP3.00
Rot. Bonds3

About 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine

3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine (PubChem CID 133128594) has the molecular formula C21H24F2N4 and a molecular weight of 370.45 g/mol. Its IUPAC name is 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
PubChem CID133128594
Molecular FormulaC21H24F2N4
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine
SMILESNc1ncccc1CN1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1
InChIInChI=1S/C21H24F2N4/c22-17-5-1-4-15(18(17)23)16-12-27(11-14-3-2-8-25-21(14)24)19-13-6-9-26(10-7-13)20(16)19/h1-5,8,13,16,19-20H,6-7,9-12H2,(H2,24,25)/t16-,19+,20+/m1/s1
InChIKeyQJKCAYPGEVHYNA-UXPWSPDFSA-N
XLogP3.00
TPSA45.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
The IUPAC name of 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine (CID 133128594) is 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
The canonical SMILES for 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine is Nc1ncccc1CN1C[C@H](c2cccc(F)c2F)[C@H]2[C@@H]1C1CCN2CC1.
What is the InChIKey of 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
The InChIKey is QJKCAYPGEVHYNA-UXPWSPDFSA-N. The full InChI is InChI=1S/C21H24F2N4/c22-17-5-1-4-15(18(17)23)16-12-27(11-14-3-2-8-25-21(14)24)19-13-6-9-26(10-7-13)20(16)19/h1-5,8,13,16,19-20H,6-7,9-12H2,(H2,24,25)/t16-,19+,20+/m1/s1.
What are the key properties of 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine?
3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine has a molecular weight of 370.45 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3S,6S)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 133128594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).