(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C20H22F2N4 — CID 98136722

IUPAC(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc1F
InChIInChI=1S/C20H22F2N4/c21-16-5-3-13(9-17(16)22)12-26-14-4-6-19(26)15-11-23-20(24-18(15)10-14)25-7-1-2-8-25/h3,5,9,11,14,19H,1-2,4,6-8,10,12H2/t14-,19-/m1/s1
InChIKeyBYIXXDKPYIFJGI-AUUYWEPGSA-N
MW356.42 g/mol
LogP3.62
Rot. Bonds3

About (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 98136722) has the molecular formula C20H22F2N4 and a molecular weight of 356.42 g/mol. Its IUPAC name is (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID98136722
Molecular FormulaC20H22F2N4
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Name(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESFc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc1F
InChIInChI=1S/C20H22F2N4/c21-16-5-3-13(9-17(16)22)12-26-14-4-6-19(26)15-11-23-20(24-18(15)10-14)25-7-1-2-8-25/h3,5,9,11,14,19H,1-2,4,6-8,10,12H2/t14-,19-/m1/s1
InChIKeyBYIXXDKPYIFJGI-AUUYWEPGSA-N
XLogP3.62
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Related Compounds

SB-220025
CID 5164
4-(3-cyclohexyl-5-(4-fluoro-phenyl)-3H-imidazol-4-yl)pyrimidin-2-ylamine
CID 11681588
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
4-[5-(4-Fluoro-phenyl)-3-(2,2,6,6-tetramethyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 10475737
4-[5-(4-Fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-ylamine
CID 22464113
(R)-2-(4-methyl-2-(pyrrolidin-1-yl)pyrimidin-5-yl)-6-(2-(2-methylpyrrolidin-1-yl)ethyl)quinoline
CID 11647025
4-[4-(4-fluorophenyl)-1-piperidin-4-yl-1H-imidazol-5-yl]-N-methylpyrimidin-2-amine
CID 9928438
{4-[5-(4-Fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-methyl-amine
CID 9929101
4-[5-(4-Fluorophenyl)-3-(3-pyrrolidin-1-ylpropyl)imidazol-4-yl]pyridine
CID 10066478
1-(1-Benzyl-4-piperidinyl)-4-(4-fluorophenyl)-5-[2-(amino)-4-pyrimidinyl]imidazole
CID 11133737
Ethyl-{4-[5-(4-fluoro-phenyl)-3-(1-methyl-piperidin-4-yl)-3H-imidazol-4-yl]-pyrimidin-2-yl}-amine
CID 23133388
4-[1-[1-(2,2,2-Trifluoroethyl)piperidine-4-yl]-4-(4-fluorophenyl)-5-imidazolyl]pyrimidine-2-amine
CID 44328970

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 98136722) is (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is Fc1ccc(CN2[C@@H]3CC[C@@H]2c2cnc(N4CCCC4)nc2C3)cc1F.
What is the InChIKey of (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is BYIXXDKPYIFJGI-AUUYWEPGSA-N. The full InChI is InChI=1S/C20H22F2N4/c21-16-5-3-13(9-17(16)22)12-26-14-4-6-19(26)15-11-23-20(24-18(15)10-14)25-7-1-2-8-25/h3,5,9,11,14,19H,1-2,4,6-8,10,12H2/t14-,19-/m1/s1.
What are the key properties of (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
(1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 356.42 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-12-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-yl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 98136722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).