3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole

C25H22ClF3N6O — CID 146611736

IUPAC3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESFc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4noc(C5CCNCC5)n4)c3n2)c1
InChIInChI=1S/C25H22ClF3N6O/c26-17-11-31-19-3-4-21(35-12-15(28)10-20(35)16-9-14(27)1-2-18(16)29)32-23(19)22(17)24-33-25(36-34-24)13-5-7-30-8-6-13/h1-4,9,11,13,15,20,30H,5-8,10,12H2/t15-,20+/m0/s1
InChIKeyQZVVJYRZIGATOH-MGPUTAFESA-N
MW514.94 g/mol
LogP5.37
Rot. Bonds4

About 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole

3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (PubChem CID 146611736) has the molecular formula C25H22ClF3N6O and a molecular weight of 514.94 g/mol. Its IUPAC name is 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
PubChem CID146611736
Molecular FormulaC25H22ClF3N6O
Molecular Weight514.94 g/mol
Exact Mass514.15
IUPAC Name3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole
SMILESFc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4noc(C5CCNCC5)n4)c3n2)c1
InChIInChI=1S/C25H22ClF3N6O/c26-17-11-31-19-3-4-21(35-12-15(28)10-20(35)16-9-14(27)1-2-18(16)29)32-23(19)22(17)24-33-25(36-34-24)13-5-7-30-8-6-13/h1-4,9,11,13,15,20,30H,5-8,10,12H2/t15-,20+/m0/s1
InChIKeyQZVVJYRZIGATOH-MGPUTAFESA-N
XLogP5.37
TPSA79.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.94
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

N-(6-Chloro-1,8-naphthyridin-3-yl)-3-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)propanamide
CID 25034140
3-[4-(5-chloro-3-pyridinyl)-2-[(2R,6R)-4-(1-fluorocyclopropanecarbonyl)-2,6-dimethylpiperazin-1-yl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684171
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684200
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-4-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684201
3-[4-(5-Chloro-3-pyridinyl)-2-[1-fluoro-1-(3-methyl-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684202
3-[4-(5-chloro-3-pyridinyl)-2-[(2R)-4-(1-fluorocyclopropanecarbonyl)-2-methylpiperazin-1-yl]-3-[1-(4-methylcyclohexyl)ethyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684232
3-{6-(5-Chloropyridin-3-yl)-8-[1-fluoro-1-(3-fluoropyridin-2-yl)ethyl]-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl}-1,2,4-oxadiazol-5(4h)-one (enantiomer 1)
CID 134819713
3-{4-(5-chloropyridin-3-yl)-6-[(1R or S)-1-fluoro-1-(3-fluoropyridin-2-yl)ethyl]-5-[(trans-4-methylcyclohexyl)methyl]-5H-pyrrolo[3,2-d]pyrimidin-2-yl}-1,2,4-oxadiazol-5(4H)-one (Enantiomer 1)
CID 138404115
6-Chloro-3-(4-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)quinoline
CID 24894134
N-[3-[3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propyl]quinolin-3-amine
CID 25034070
6-Chloro-N-(3-(3-(2-chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)propyl)quinolin-3-amine
CID 25034209
3-(4-(3-(2-Chloro-4-fluorophenyl)-1,2,4-oxadiazol-5-yl)piperidin-1-yl)quinoline
CID 25195006

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole (CID 146611736) is 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is Fc1ccc(F)c([C@H]2C[C@H](F)CN2c2ccc3ncc(Cl)c(-c4noc(C5CCNCC5)n4)c3n2)c1.
What is the InChIKey of 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
The InChIKey is QZVVJYRZIGATOH-MGPUTAFESA-N. The full InChI is InChI=1S/C25H22ClF3N6O/c26-17-11-31-19-3-4-21(35-12-15(28)10-20(35)16-9-14(27)1-2-18(16)29)32-23(19)22(17)24-33-25(36-34-24)13-5-7-30-8-6-13/h1-4,9,11,13,15,20,30H,5-8,10,12H2/t15-,20+/m0/s1.
What are the key properties of 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole?
3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole has a molecular weight of 514.94 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]-5-piperidin-4-yl-1,2,4-oxadiazole is sourced from PubChem (CID 146611736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).