5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine

C22H17ClF2N2O — CID 42634068

IUPAC5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine
SMILESCOc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1
InChIInChI=1S/C22H17ClF2N2O/c1-28-21-10-6-14(12-26-21)13-5-7-15(16(23)11-13)19-8-9-20(27-19)22-17(24)3-2-4-18(22)25/h2-7,10-12,19H,8-9H2,1H3/t19-/m1/s1
InChIKeyLXGPDULQZFGTRA-LJQANCHMSA-N
MW398.84 g/mol
LogP6.01
Rot. Bonds4

About 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine

5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine (PubChem CID 42634068) has the molecular formula C22H17ClF2N2O and a molecular weight of 398.84 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine.

Molecular Properties

Compound Name5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine
PubChem CID42634068
Molecular FormulaC22H17ClF2N2O
Molecular Weight398.84 g/mol
Exact Mass398.10
IUPAC Name5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine
SMILESCOc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1
InChIInChI=1S/C22H17ClF2N2O/c1-28-21-10-6-14(12-26-21)13-5-7-15(16(23)11-13)19-8-9-20(27-19)22-17(24)3-2-4-18(22)25/h2-7,10-12,19H,8-9H2,1H3/t19-/m1/s1
InChIKeyLXGPDULQZFGTRA-LJQANCHMSA-N
XLogP6.01
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.84
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine?
The IUPAC name of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine (CID 42634068) is 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine.
What is the SMILES notation for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine?
The canonical SMILES for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine is COc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1.
What is the InChIKey of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine?
The InChIKey is LXGPDULQZFGTRA-LJQANCHMSA-N. The full InChI is InChI=1S/C22H17ClF2N2O/c1-28-21-10-6-14(12-26-21)13-5-7-15(16(23)11-13)19-8-9-20(27-19)22-17(24)3-2-4-18(22)25/h2-7,10-12,19H,8-9H2,1H3/t19-/m1/s1.
What are the key properties of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine?
5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine has a molecular weight of 398.84 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-methoxypyridine is sourced from PubChem (CID 42634068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).