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

C23H25ClFN5O — CID 90947663

IUPAC2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESO=C(CN1CC=C(c2cccc(Cl)c2)CC1)N1CC2CCC(C1)N2c1ncc(F)cn1
InChIInChI=1S/C23H25ClFN5O/c24-18-3-1-2-17(10-18)16-6-8-28(9-7-16)15-22(31)29-13-20-4-5-21(14-29)30(20)23-26-11-19(25)12-27-23/h1-3,6,10-12,20-21H,4-5,7-9,13-15H2
InChIKeyPNEDJPPUIFYQIW-UHFFFAOYSA-N
MW441.94 g/mol
LogP3.24
Rot. Bonds4

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

2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (PubChem CID 90947663) has the molecular formula C23H25ClFN5O and a molecular weight of 441.94 g/mol. Its IUPAC name is 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.

Molecular Properties

Compound Name2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
PubChem CID90947663
Molecular FormulaC23H25ClFN5O
Molecular Weight441.94 g/mol
Exact Mass441.17
IUPAC Name2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone
SMILESO=C(CN1CC=C(c2cccc(Cl)c2)CC1)N1CC2CCC(C1)N2c1ncc(F)cn1
InChIInChI=1S/C23H25ClFN5O/c24-18-3-1-2-17(10-18)16-6-8-28(9-7-16)15-22(31)29-13-20-4-5-21(14-29)30(20)23-26-11-19(25)12-27-23/h1-3,6,10-12,20-21H,4-5,7-9,13-15H2
InChIKeyPNEDJPPUIFYQIW-UHFFFAOYSA-N
XLogP3.24
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.94
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The IUPAC name of 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone (CID 90947663) is 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone.
What is the SMILES notation for 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The canonical SMILES for 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is O=C(CN1CC=C(c2cccc(Cl)c2)CC1)N1CC2CCC(C1)N2c1ncc(F)cn1.
What is the InChIKey of 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
The InChIKey is PNEDJPPUIFYQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O/c24-18-3-1-2-17(10-18)16-6-8-28(9-7-16)15-22(31)29-13-20-4-5-21(14-29)30(20)23-26-11-19(25)12-27-23/h1-3,6,10-12,20-21H,4-5,7-9,13-15H2.
What are the key properties of 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone?
2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone has a molecular weight of 441.94 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chlorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-1-[8-(5-fluoropyrimidin-2-yl)-3,8-diazabicyclo[3.2.1]octan-3-yl]ethanone is sourced from PubChem (CID 90947663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).