N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

C31H47F3N6O4 — CID 167522652

IUPACN-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC.CC(C)C.COc1cc2c(CCC(C#N)NC=O)cncc2cn1.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C14H14N4O2.C11H17F3N2O2.C4H10.C2H6/c1-20-14-4-13-10(2-3-12(5-15)18-9-19)6-16-7-11(13)8-17-14;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;1-2/h4,6-9,12H,2-3H2,1H3,(H,18,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;1-2H3/t;7-;;/m.0../s1
InChIKeyCGSQMERBEBLNGS-NAQSFORMSA-N
MW624.75 g/mol
LogP5.07
Rot. Bonds8

About N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide

N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (PubChem CID 167522652) has the molecular formula C31H47F3N6O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
PubChem CID167522652
Molecular FormulaC31H47F3N6O4
Molecular Weight624.75 g/mol
Exact Mass624.36
IUPAC NameN-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide
SMILESCC.CC(C)C.COc1cc2c(CCC(C#N)NC=O)cncc2cn1.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C
InChIInChI=1S/C14H14N4O2.C11H17F3N2O2.C4H10.C2H6/c1-20-14-4-13-10(2-3-12(5-15)18-9-19)6-16-7-11(13)8-17-14;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;1-2/h4,6-9,12H,2-3H2,1H3,(H,18,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;1-2H3/t;7-;;/m.0../s1
InChIKeyCGSQMERBEBLNGS-NAQSFORMSA-N
XLogP5.07
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.75
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The IUPAC name of N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide (CID 167522652) is N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The canonical SMILES for N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is CC.CC(C)C.COc1cc2c(CCC(C#N)NC=O)cncc2cn1.C[C@H]1CN(C(=O)CNC(=O)C(F)(F)F)CC1(C)C.
What is the InChIKey of N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
The InChIKey is CGSQMERBEBLNGS-NAQSFORMSA-N. The full InChI is InChI=1S/C14H14N4O2.C11H17F3N2O2.C4H10.C2H6/c1-20-14-4-13-10(2-3-12(5-15)18-9-19)6-16-7-11(13)8-17-14;1-7-5-16(6-10(7,2)3)8(17)4-15-9(18)11(12,13)14;1-4(2)3;1-2/h4,6-9,12H,2-3H2,1H3,(H,18,19);7H,4-6H2,1-3H3,(H,15,18);4H,1-3H3;1-2H3/t;7-;;/m.0../s1.
What are the key properties of N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide?
N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide has a molecular weight of 624.75 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-3-(6-methoxy-2,7-naphthyridin-4-yl)propyl]formamide;ethane;2-methylpropane;2,2,2-trifluoro-N-[2-oxo-2-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 167522652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).