N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide

C19H29FN4O3 — CID 167446367

IUPACN-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide
SMILESC=CC(C)(F)CCC(=O)NC(C)C(=O)N(C)CC(=O)N1CC(C)CC1C#N
InChIInChI=1S/C19H29FN4O3/c1-6-19(4,20)8-7-16(25)22-14(3)18(27)23(5)12-17(26)24-11-13(2)9-15(24)10-21/h6,13-15H,1,7-9,11-12H2,2-5H3,(H,22,25)
InChIKeyYEHLLJTUDQLOMA-UHFFFAOYSA-N
MW380.46 g/mol
LogP1.40
Rot. Bonds8

About N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide

N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide (PubChem CID 167446367) has the molecular formula C19H29FN4O3 and a molecular weight of 380.46 g/mol. Its IUPAC name is N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide.

Molecular Properties

Compound NameN-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide
PubChem CID167446367
Molecular FormulaC19H29FN4O3
Molecular Weight380.46 g/mol
Exact Mass380.22
IUPAC NameN-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide
SMILESC=CC(C)(F)CCC(=O)NC(C)C(=O)N(C)CC(=O)N1CC(C)CC1C#N
InChIInChI=1S/C19H29FN4O3/c1-6-19(4,20)8-7-16(25)22-14(3)18(27)23(5)12-17(26)24-11-13(2)9-15(24)10-21/h6,13-15H,1,7-9,11-12H2,2-5H3,(H,22,25)
InChIKeyYEHLLJTUDQLOMA-UHFFFAOYSA-N
XLogP1.40
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide?
The IUPAC name of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide (CID 167446367) is N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide.
What is the SMILES notation for N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide?
The canonical SMILES for N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide is C=CC(C)(F)CCC(=O)NC(C)C(=O)N(C)CC(=O)N1CC(C)CC1C#N.
What is the InChIKey of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide?
The InChIKey is YEHLLJTUDQLOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29FN4O3/c1-6-19(4,20)8-7-16(25)22-14(3)18(27)23(5)12-17(26)24-11-13(2)9-15(24)10-21/h6,13-15H,1,7-9,11-12H2,2-5H3,(H,22,25).
What are the key properties of N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide?
N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide has a molecular weight of 380.46 g/mol, XLogP of 1.40, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[2-(2-cyano-4-methylpyrrolidin-1-yl)-2-oxoethyl]-methylamino]-1-oxopropan-2-yl]-4-fluoro-4-methylhex-5-enamide is sourced from PubChem (CID 167446367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).