3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole

C27H22ClFN6O — CID 53345628

IUPAC3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCN1CCC(c2nc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)no2)CC1
InChIInChI=1S/C27H22ClFN6O/c1-35-9-6-16(7-10-35)27-33-25(34-36-27)18-11-17(14-30-15-18)21-13-24(22-12-19(28)4-5-23(22)29)32-26-20(21)3-2-8-31-26/h2-5,8,11-16H,6-7,9-10H2,1H3
InChIKeyXTHNZEAIRIXDNB-UHFFFAOYSA-N
MW500.97 g/mol
LogP6.01
Rot. Bonds4

About 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole

3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole (PubChem CID 53345628) has the molecular formula C27H22ClFN6O and a molecular weight of 500.97 g/mol. Its IUPAC name is 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
PubChem CID53345628
Molecular FormulaC27H22ClFN6O
Molecular Weight500.97 g/mol
Exact Mass500.15
IUPAC Name3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole
SMILESCN1CCC(c2nc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)no2)CC1
InChIInChI=1S/C27H22ClFN6O/c1-35-9-6-16(7-10-35)27-33-25(34-36-27)18-11-17(14-30-15-18)21-13-24(22-12-19(28)4-5-23(22)29)32-26-20(21)3-2-8-31-26/h2-5,8,11-16H,6-7,9-10H2,1H3
InChIKeyXTHNZEAIRIXDNB-UHFFFAOYSA-N
XLogP6.01
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.97
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole (CID 53345628) is 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole is CN1CCC(c2nc(-c3cncc(-c4cc(-c5cc(Cl)ccc5F)nc5ncccc45)c3)no2)CC1.
What is the InChIKey of 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole?
The InChIKey is XTHNZEAIRIXDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClFN6O/c1-35-9-6-16(7-10-35)27-33-25(34-36-27)18-11-17(14-30-15-18)21-13-24(22-12-19(28)4-5-23(22)29)32-26-20(21)3-2-8-31-26/h2-5,8,11-16H,6-7,9-10H2,1H3.
What are the key properties of 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole?
3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole has a molecular weight of 500.97 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-(5-chloro-2-fluorophenyl)-1,8-naphthyridin-4-yl]-3-pyridinyl]-5-(1-methylpiperidin-4-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 53345628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).