(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

C21H22F2N4O — CID 56888209

IUPAC(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESNc1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C21H22F2N4O/c22-15-7-14(8-16(23)9-15)17-11-27(21(28)13-1-2-18(24)25-10-13)19-12-3-5-26(6-4-12)20(17)19/h1-2,7-10,12,17,19-20H,3-6,11H2,(H2,24,25)/t17-,19-,20-/m1/s1
InChIKeyYVUIEURUMUPBKE-MISYRCLQSA-N
MW384.43 g/mol
LogP2.64
Rot. Bonds2

About (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone

(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (PubChem CID 56888209) has the molecular formula C21H22F2N4O and a molecular weight of 384.43 g/mol. Its IUPAC name is (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.

Molecular Properties

Compound Name(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
PubChem CID56888209
Molecular FormulaC21H22F2N4O
Molecular Weight384.43 g/mol
Exact Mass384.18
IUPAC Name(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone
SMILESNc1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1
InChIInChI=1S/C21H22F2N4O/c22-15-7-14(8-16(23)9-15)17-11-27(21(28)13-1-2-18(24)25-10-13)19-12-3-5-26(6-4-12)20(17)19/h1-2,7-10,12,17,19-20H,3-6,11H2,(H2,24,25)/t17-,19-,20-/m1/s1
InChIKeyYVUIEURUMUPBKE-MISYRCLQSA-N
XLogP2.64
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-phenylmethanone
CID 56889125
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-pyrazin-2-ylmethanone
CID 56889830
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1-methylpyrazol-3-yl)methanone
CID 72932008
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone
CID 56917826
[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(1,2-oxazol-3-yl)methanone
CID 56898320
[(2S,3S,6S)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(2-methyl-3-pyridinyl)methanone
CID 133114082
2-amino-1-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethanone;dihydrochloride
CID 154893071
[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(6-methyl-3-pyridinyl)methanone
CID 72843876
[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 72914255
2-amino-1-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-methylpropan-1-one
CID 72900922
ethyl (2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate
CID 72934917
6-[(2R,3R,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carbonyl]-1H-pyridin-2-one
CID 72887757

Frequently Asked Questions

What is the IUPAC name of (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The IUPAC name of (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone (CID 56888209) is (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone.
What is the SMILES notation for (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The canonical SMILES for (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is Nc1ccc(C(=O)N2C[C@H](c3cc(F)cc(F)c3)[C@@H]3[C@H]2C2CCN3CC2)cn1.
What is the InChIKey of (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
The InChIKey is YVUIEURUMUPBKE-MISYRCLQSA-N. The full InChI is InChI=1S/C21H22F2N4O/c22-15-7-14(8-16(23)9-15)17-11-27(21(28)13-1-2-18(24)25-10-13)19-12-3-5-26(6-4-12)20(17)19/h1-2,7-10,12,17,19-20H,3-6,11H2,(H2,24,25)/t17-,19-,20-/m1/s1.
What are the key properties of (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone?
(6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone has a molecular weight of 384.43 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-amino-3-pyridinyl)-[(2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]methanone is sourced from PubChem (CID 56888209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).