3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide

C30H47F3N6O5 — CID 170632271

IUPAC3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide
SMILESC=O.CC(C)[C@@H]1CCN(C(=O)CC(C)(C)C)C1.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)=O)C2.NC(=O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C13H25NO.C2H2F3NO.CH2O/c1-9(19)18-4-3-13-11(8-18)5-10(14(20)17-13)6-12(7-15)16-2;1-10(2)11-6-7-14(9-11)12(15)8-13(3,4)5;3-2(4,5)1(6)7;1-2/h5,12,16H,3-4,6,8H2,1-2H3,(H,17,20);10-11H,6-9H2,1-5H3;(H2,6,7);1H2/t;11-;;/m.1../s1
InChIKeyGCICFXRKDXJQNY-RNVHPDNESA-N
MW628.74 g/mol
LogP2.71
Rot. Bonds5

About 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide

3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide (PubChem CID 170632271) has the molecular formula C30H47F3N6O5 and a molecular weight of 628.74 g/mol. Its IUPAC name is 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide
PubChem CID170632271
Molecular FormulaC30H47F3N6O5
Molecular Weight628.74 g/mol
Exact Mass628.36
IUPAC Name3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide
SMILESC=O.CC(C)[C@@H]1CCN(C(=O)CC(C)(C)C)C1.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)=O)C2.NC(=O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C13H25NO.C2H2F3NO.CH2O/c1-9(19)18-4-3-13-11(8-18)5-10(14(20)17-13)6-12(7-15)16-2;1-10(2)11-6-7-14(9-11)12(15)8-13(3,4)5;3-2(4,5)1(6)7;1-2/h5,12,16H,3-4,6,8H2,1-2H3,(H,17,20);10-11H,6-9H2,1-5H3;(H2,6,7);1H2/t;11-;;/m.1../s1
InChIKeyGCICFXRKDXJQNY-RNVHPDNESA-N
XLogP2.71
TPSA169.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.74
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide 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 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The IUPAC name of 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide (CID 170632271) is 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide.
What is the SMILES notation for 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The canonical SMILES for 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide is C=O.CC(C)[C@@H]1CCN(C(=O)CC(C)(C)C)C1.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)=O)C2.NC(=O)C(F)(F)F.
What is the InChIKey of 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The InChIKey is GCICFXRKDXJQNY-RNVHPDNESA-N. The full InChI is InChI=1S/C14H18N4O2.C13H25NO.C2H2F3NO.CH2O/c1-9(19)18-4-3-13-11(8-18)5-10(14(20)17-13)6-12(7-15)16-2;1-10(2)11-6-7-14(9-11)12(15)8-13(3,4)5;3-2(4,5)1(6)7;1-2/h5,12,16H,3-4,6,8H2,1-2H3,(H,17,20);10-11H,6-9H2,1-5H3;(H2,6,7);1H2/t;11-;;/m.1../s1.
What are the key properties of 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide has a molecular weight of 628.74 g/mol, XLogP of 2.71, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;3,3-dimethyl-1-[(3S)-3-propan-2-ylpyrrolidin-1-yl]butan-1-one;formaldehyde;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).