6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile

C23H23F2N3O3 — CID 134372192

IUPAC6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCC(C=O)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)nc3C#N)C2)cc1
InChIInChI=1S/C23H23F2N3O3/c1-15(13-29)16-2-4-18(5-3-16)31-19-8-9-28(12-19)21-6-7-22(27-20(21)11-26)30-14-17-10-23(17,24)25/h2-7,13,15,17,19H,8-10,12,14H2,1H3
InChIKeySQMHQPCEMOGJIX-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.95
Rot. Bonds8

About 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile

6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile (PubChem CID 134372192) has the molecular formula C23H23F2N3O3 and a molecular weight of 427.45 g/mol. Its IUPAC name is 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile
PubChem CID134372192
Molecular FormulaC23H23F2N3O3
Molecular Weight427.45 g/mol
Exact Mass427.17
IUPAC Name6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile
SMILESCC(C=O)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)nc3C#N)C2)cc1
InChIInChI=1S/C23H23F2N3O3/c1-15(13-29)16-2-4-18(5-3-16)31-19-8-9-28(12-19)21-6-7-22(27-20(21)11-26)30-14-17-10-23(17,24)25/h2-7,13,15,17,19H,8-10,12,14H2,1H3
InChIKeySQMHQPCEMOGJIX-UHFFFAOYSA-N
XLogP3.95
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile (CID 134372192) is 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile is CC(C=O)c1ccc(OC2CCN(c3ccc(OCC4CC4(F)F)nc3C#N)C2)cc1.
What is the InChIKey of 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is SQMHQPCEMOGJIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N3O3/c1-15(13-29)16-2-4-18(5-3-16)31-19-8-9-28(12-19)21-6-7-22(27-20(21)11-26)30-14-17-10-23(17,24)25/h2-7,13,15,17,19H,8-10,12,14H2,1H3.
What are the key properties of 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile?
6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 427.45 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,2-difluorocyclopropyl)methoxy]-3-[3-[4-(1-oxopropan-2-yl)phenoxy]pyrrolidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 134372192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).