3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide

C30H45F3N6O5 — CID 170632330

IUPAC3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
SMILESC=O.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)=O)C2.NC(=O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C13H23NO.C2H2F3NO.CH2O/c1-9(19)18-4-3-13-11(8-18)5-10(14(20)17-13)6-12(7-15)16-2;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h5,12,16H,3-4,6,8H2,1-2H3,(H,17,20);9-10H,6-8H2,1-5H3;(H2,6,7);1H2/t;9-,10?;;/m.0../s1
InChIKeyBDAUXZAXDRMTEZ-TVXRXTEZSA-N
MW626.72 g/mol
LogP2.32
Rot. Bonds4

About 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide (PubChem CID 170632330) has the molecular formula C30H45F3N6O5 and a molecular weight of 626.72 g/mol. Its IUPAC name is 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
PubChem CID170632330
Molecular FormulaC30H45F3N6O5
Molecular Weight626.72 g/mol
Exact Mass626.34
IUPAC Name3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide
SMILESC=O.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.CNC(C#N)Cc1cc2c([nH]c1=O)CCN(C(C)=O)C2.NC(=O)C(F)(F)F
InChIInChI=1S/C14H18N4O2.C13H23NO.C2H2F3NO.CH2O/c1-9(19)18-4-3-13-11(8-18)5-10(14(20)17-13)6-12(7-15)16-2;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h5,12,16H,3-4,6,8H2,1-2H3,(H,17,20);9-10H,6-8H2,1-5H3;(H2,6,7);1H2/t;9-,10?;;/m.0../s1
InChIKeyBDAUXZAXDRMTEZ-TVXRXTEZSA-N
XLogP2.32
TPSA169.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.72
LogP ≤ 52.32
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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide with MolForge

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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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide (CID 170632330) is 3-(6-acetyl-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridin-3-yl)-2-(methylamino)propanenitrile;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide is C=O.CC(C)(C)CC(=O)N1CC2[C@H](C1)C2(C)C.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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide?
The InChIKey is BDAUXZAXDRMTEZ-TVXRXTEZSA-N. The full InChI is InChI=1S/C14H18N4O2.C13H23NO.C2H2F3NO.CH2O/c1-9(19)18-4-3-13-11(8-18)5-10(14(20)17-13)6-12(7-15)16-2;1-12(2,3)6-11(15)14-7-9-10(8-14)13(9,4)5;3-2(4,5)1(6)7;1-2/h5,12,16H,3-4,6,8H2,1-2H3,(H,17,20);9-10H,6-8H2,1-5H3;(H2,6,7);1H2/t;9-,10?;;/m.0../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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide has a molecular weight of 626.72 g/mol, XLogP of 2.32, 4 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;1-[(5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethylbutan-1-one;formaldehyde;2,2,2-trifluoroacetamide is sourced from PubChem (CID 170632330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).