2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

C24H28FN5O — CID 66617133

IUPAC2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCc1cccc(C2=CCN(C(=O)CN3CC4CCC(C3)N4c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C24H28FN5O/c1-17-3-2-4-19(11-17)18-7-9-29(10-8-18)23(31)16-28-14-21-5-6-22(15-28)30(21)24-26-12-20(25)13-27-24/h2-4,7,11-13,21-22H,5-6,8-10,14-16H2,1H3
InChIKeyRXDGIAJLDHQRMP-UHFFFAOYSA-N
MW421.52 g/mol
LogP2.89
Rot. Bonds4

About 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone

2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (PubChem CID 66617133) has the molecular formula C24H28FN5O and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
PubChem CID66617133
Molecular FormulaC24H28FN5O
Molecular Weight421.52 g/mol
Exact Mass421.23
IUPAC Name2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
SMILESCc1cccc(C2=CCN(C(=O)CN3CC4CCC(C3)N4c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C24H28FN5O/c1-17-3-2-4-19(11-17)18-7-9-29(10-8-18)23(31)16-28-14-21-5-6-22(15-28)30(21)24-26-12-20(25)13-27-24/h2-4,7,11-13,21-22H,5-6,8-10,14-16H2,1H3
InChIKeyRXDGIAJLDHQRMP-UHFFFAOYSA-N
XLogP2.89
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The IUPAC name of 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone (CID 66617133) is 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is Cc1cccc(C2=CCN(C(=O)CN3CC4CCC(C3)N4c3ncc(F)cn3)CC2)c1.
What is the InChIKey of 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
The InChIKey is RXDGIAJLDHQRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FN5O/c1-17-3-2-4-19(11-17)18-7-9-29(10-8-18)23(31)16-28-14-21-5-6-22(15-28)30(21)24-26-12-20(25)13-27-24/h2-4,7,11-13,21-22H,5-6,8-10,14-16H2,1H3.
What are the key properties of 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone?
2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone has a molecular weight of 421.52 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-1-[4-(3-methylphenyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 66617133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).