6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

C18H17Cl2N3O — CID 59513651

IUPAC6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESC[C@H](Oc1ccc(C#N)cn1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-11(24-18-5-2-12(7-21)8-23-18)14-9-22-10-15(14)13-3-4-16(19)17(20)6-13/h2-6,8,11,14-15,22H,9-10H2,1H3/t11-,14+,15+/m0/s1
InChIKeyVXZMWWAAMDXMKP-NILFDRSVSA-N
MW362.26 g/mol
LogP4.03
Rot. Bonds4

About 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile

6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (PubChem CID 59513651) has the molecular formula C18H17Cl2N3O and a molecular weight of 362.26 g/mol. Its IUPAC name is 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
PubChem CID59513651
Molecular FormulaC18H17Cl2N3O
Molecular Weight362.26 g/mol
Exact Mass361.07
IUPAC Name6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile
SMILESC[C@H](Oc1ccc(C#N)cn1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H17Cl2N3O/c1-11(24-18-5-2-12(7-21)8-23-18)14-9-22-10-15(14)13-3-4-16(19)17(20)6-13/h2-6,8,11,14-15,22H,9-10H2,1H3/t11-,14+,15+/m0/s1
InChIKeyVXZMWWAAMDXMKP-NILFDRSVSA-N
XLogP4.03
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.26
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The IUPAC name of 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile (CID 59513651) is 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is C[C@H](Oc1ccc(C#N)cn1)[C@H]1CNC[C@@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
The InChIKey is VXZMWWAAMDXMKP-NILFDRSVSA-N. The full InChI is InChI=1S/C18H17Cl2N3O/c1-11(24-18-5-2-12(7-21)8-23-18)14-9-22-10-15(14)13-3-4-16(19)17(20)6-13/h2-6,8,11,14-15,22H,9-10H2,1H3/t11-,14+,15+/m0/s1.
What are the key properties of 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile?
6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile has a molecular weight of 362.26 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[(3R,4S)-4-(3,4-dichlorophenyl)pyrrolidin-3-yl]ethoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 59513651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).