2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile

C25H29FN6O2 — CID 142432257

IUPAC2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile
SMILESCc1cc(C#N)c2nc(N3CCC(NC4CCOCC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H29FN6O2/c1-14-10-17(12-27)23-19(11-14)15(2)22(25-28-16(3)31-34-25)24(30-23)32-7-4-21(20(26)13-32)29-18-5-8-33-9-6-18/h10-11,18,20-21,29H,4-9,13H2,1-3H3/t20-,21?/m0/s1
InChIKeyVJCKPRBPFRUZJQ-BGERDNNASA-N
MW464.55 g/mol
LogP3.77
Rot. Bonds4

About 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile

2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile (PubChem CID 142432257) has the molecular formula C25H29FN6O2 and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile
PubChem CID142432257
Molecular FormulaC25H29FN6O2
Molecular Weight464.55 g/mol
Exact Mass464.23
IUPAC Name2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile
SMILESCc1cc(C#N)c2nc(N3CCC(NC4CCOCC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1
InChIInChI=1S/C25H29FN6O2/c1-14-10-17(12-27)23-19(11-14)15(2)22(25-28-16(3)31-34-25)24(30-23)32-7-4-21(20(26)13-32)29-18-5-8-33-9-6-18/h10-11,18,20-21,29H,4-9,13H2,1-3H3/t20-,21?/m0/s1
InChIKeyVJCKPRBPFRUZJQ-BGERDNNASA-N
XLogP3.77
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile?
The IUPAC name of 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile (CID 142432257) is 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile?
The canonical SMILES for 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile is Cc1cc(C#N)c2nc(N3CCC(NC4CCOCC4)[C@@H](F)C3)c(-c3nc(C)no3)c(C)c2c1.
What is the InChIKey of 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile?
The InChIKey is VJCKPRBPFRUZJQ-BGERDNNASA-N. The full InChI is InChI=1S/C25H29FN6O2/c1-14-10-17(12-27)23-19(11-14)15(2)22(25-28-16(3)31-34-25)24(30-23)32-7-4-21(20(26)13-32)29-18-5-8-33-9-6-18/h10-11,18,20-21,29H,4-9,13H2,1-3H3/t20-,21?/m0/s1.
What are the key properties of 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile?
2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile has a molecular weight of 464.55 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-fluoro-4-(oxan-4-ylamino)piperidin-1-yl]-4,6-dimethyl-3-(3-methyl-1,2,4-oxadiazol-5-yl)quinoline-8-carbonitrile is sourced from PubChem (CID 142432257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).