5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine

C27H25ClF2N2O — CID 42634413

IUPAC5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine
SMILESCC1(Oc2ccc(-c3ccc([C@H]4CCC(c5c(F)cccc5F)=N4)c(Cl)c3)cn2)CCCC1
InChIInChI=1S/C27H25ClF2N2O/c1-27(13-2-3-14-27)33-25-12-8-18(16-31-25)17-7-9-19(20(28)15-17)23-10-11-24(32-23)26-21(29)5-4-6-22(26)30/h4-9,12,15-16,23H,2-3,10-11,13-14H2,1H3/t23-/m1/s1
InChIKeyHVUNWSZFCHVCKN-HSZRJFAPSA-N
MW466.96 g/mol
LogP7.72
Rot. Bonds5

About 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine

5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine (PubChem CID 42634413) has the molecular formula C27H25ClF2N2O and a molecular weight of 466.96 g/mol. Its IUPAC name is 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine.

Molecular Properties

Compound Name5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine
PubChem CID42634413
Molecular FormulaC27H25ClF2N2O
Molecular Weight466.96 g/mol
Exact Mass466.16
IUPAC Name5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine
SMILESCC1(Oc2ccc(-c3ccc([C@H]4CCC(c5c(F)cccc5F)=N4)c(Cl)c3)cn2)CCCC1
InChIInChI=1S/C27H25ClF2N2O/c1-27(13-2-3-14-27)33-25-12-8-18(16-31-25)17-7-9-19(20(28)15-17)23-10-11-24(32-23)26-21(29)5-4-6-22(26)30/h4-9,12,15-16,23H,2-3,10-11,13-14H2,1H3/t23-/m1/s1
InChIKeyHVUNWSZFCHVCKN-HSZRJFAPSA-N
XLogP7.72
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.96
LogP ≤ 57.72
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-(1-methylcyclopentyl)oxypyridine?
The IUPAC name of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine (CID 42634413) is 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine.
What is the SMILES notation for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine?
The canonical SMILES for 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine is CC1(Oc2ccc(-c3ccc([C@H]4CCC(c5c(F)cccc5F)=N4)c(Cl)c3)cn2)CCCC1.
What is the InChIKey of 5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine?
The InChIKey is HVUNWSZFCHVCKN-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25ClF2N2O/c1-27(13-2-3-14-27)33-25-12-8-18(16-31-25)17-7-9-19(20(28)15-17)23-10-11-24(32-23)26-21(29)5-4-6-22(26)30/h4-9,12,15-16,23H,2-3,10-11,13-14H2,1H3/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-(1-methylcyclopentyl)oxypyridine?
5-[3-chloro-4-[(2R)-5-(2,6-difluorophenyl)-3,4-dihydro-2H-pyrrol-2-yl]phenyl]-2-(1-methylcyclopentyl)oxypyridine has a molecular weight of 466.96 g/mol, XLogP of 7.72, 5 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-(1-methylcyclopentyl)oxypyridine is sourced from PubChem (CID 42634413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).