3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile

C26H27F2N5O — CID 167067408

IUPAC3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile
SMILESCC1=CC(N2CCC(C#N)(C3CC3)C2=O)=CC(NCc2cc(F)cc(C3=CNCC(F)=C3)c2)N1
InChIInChI=1S/C26H27F2N5O/c1-16-6-23(33-5-4-26(15-29,25(33)34)20-2-3-20)11-24(32-16)31-12-17-7-18(9-21(27)8-17)19-10-22(28)14-30-13-19/h6-11,13,20,24,30-32H,2-5,12,14H2,1H3
InChIKeyOMRINHGPOJYIES-UHFFFAOYSA-N
MW463.53 g/mol
LogP3.58
Rot. Bonds6

About 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile

3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile (PubChem CID 167067408) has the molecular formula C26H27F2N5O and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile
PubChem CID167067408
Molecular FormulaC26H27F2N5O
Molecular Weight463.53 g/mol
Exact Mass463.22
IUPAC Name3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile
SMILESCC1=CC(N2CCC(C#N)(C3CC3)C2=O)=CC(NCc2cc(F)cc(C3=CNCC(F)=C3)c2)N1
InChIInChI=1S/C26H27F2N5O/c1-16-6-23(33-5-4-26(15-29,25(33)34)20-2-3-20)11-24(32-16)31-12-17-7-18(9-21(27)8-17)19-10-22(28)14-30-13-19/h6-11,13,20,24,30-32H,2-5,12,14H2,1H3
InChIKeyOMRINHGPOJYIES-UHFFFAOYSA-N
XLogP3.58
TPSA80.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile?
The IUPAC name of 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile (CID 167067408) is 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile.
What is the SMILES notation for 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile?
The canonical SMILES for 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile is CC1=CC(N2CCC(C#N)(C3CC3)C2=O)=CC(NCc2cc(F)cc(C3=CNCC(F)=C3)c2)N1.
What is the InChIKey of 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile?
The InChIKey is OMRINHGPOJYIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O/c1-16-6-23(33-5-4-26(15-29,25(33)34)20-2-3-20)11-24(32-16)31-12-17-7-18(9-21(27)8-17)19-10-22(28)14-30-13-19/h6-11,13,20,24,30-32H,2-5,12,14H2,1H3.
What are the key properties of 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile?
3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile has a molecular weight of 463.53 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-1-[2-[[3-fluoro-5-(3-fluoro-1,2-dihydropyridin-5-yl)phenyl]methylamino]-6-methyl-1,2-dihydropyridin-4-yl]-2-oxopyrrolidine-3-carbonitrile is sourced from PubChem (CID 167067408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).