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

C26H25ClF2N2O — CID 42634417

IUPAC5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine
SMILESCCC(CC)Oc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1
InChIInChI=1S/C26H25ClF2N2O/c1-3-18(4-2)32-25-13-9-17(15-30-25)16-8-10-19(20(27)14-16)23-11-12-24(31-23)26-21(28)6-5-7-22(26)29/h5-10,13-15,18,23H,3-4,11-12H2,1-2H3/t23-/m1/s1
InChIKeyXARJLOQITCLLQO-HSZRJFAPSA-N
MW454.95 g/mol
LogP7.57
Rot. Bonds7

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

5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine (PubChem CID 42634417) has the molecular formula C26H25ClF2N2O and a molecular weight of 454.95 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine.

Molecular Properties

Compound Name5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine
PubChem CID42634417
Molecular FormulaC26H25ClF2N2O
Molecular Weight454.95 g/mol
Exact Mass454.16
IUPAC Name5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine
SMILESCCC(CC)Oc1ccc(-c2ccc([C@H]3CCC(c4c(F)cccc4F)=N3)c(Cl)c2)cn1
InChIInChI=1S/C26H25ClF2N2O/c1-3-18(4-2)32-25-13-9-17(15-30-25)16-8-10-19(20(27)14-16)23-11-12-24(31-23)26-21(28)6-5-7-22(26)29/h5-10,13-15,18,23H,3-4,11-12H2,1-2H3/t23-/m1/s1
InChIKeyXARJLOQITCLLQO-HSZRJFAPSA-N
XLogP7.57
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.95
LogP ≤ 57.57
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-pentan-3-yloxypyridine?
The IUPAC name of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine (CID 42634417) is 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine.
What is the SMILES notation for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine?
The canonical SMILES for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine is CCC(CC)Oc1ccc(-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-pentan-3-yloxypyridine?
The InChIKey is XARJLOQITCLLQO-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H25ClF2N2O/c1-3-18(4-2)32-25-13-9-17(15-30-25)16-8-10-19(20(27)14-16)23-11-12-24(31-23)26-21(28)6-5-7-22(26)29/h5-10,13-15,18,23H,3-4,11-12H2,1-2H3/t23-/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-pentan-3-yloxypyridine?
5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-pentan-3-yloxypyridine has a molecular weight of 454.95 g/mol, XLogP of 7.57, 7 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-pentan-3-yloxypyridine is sourced from PubChem (CID 42634417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).