N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

C32H45F3N6O6 — CID 167522524

IUPACN-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1c(OCCOC)ncc2cncc(C(C#N)NC=O)c12.CC.CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F
InChIInChI=1S/C16H14N4O3.C12H23NO2.C2H2F3NO.C2H6/c1-3-12-15-11(8-19-16(12)23-5-4-22-2)7-18-9-13(15)14(6-17)20-10-21;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7;1-2/h1,7-10,14H,4-5H2,2H3,(H,20,21);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H3/t;9?,10-;;/m.1../s1
InChIKeyOCXLRFHKYKZAAI-QAUIKAEASA-N
MW666.74 g/mol
LogP3.92
Rot. Bonds10

About N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide

N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167522524) has the molecular formula C32H45F3N6O6 and a molecular weight of 666.74 g/mol. Its IUPAC name is N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
PubChem CID167522524
Molecular FormulaC32H45F3N6O6
Molecular Weight666.74 g/mol
Exact Mass666.34
IUPAC NameN-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide
SMILESC#Cc1c(OCCOC)ncc2cncc(C(C#N)NC=O)c12.CC.CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F
InChIInChI=1S/C16H14N4O3.C12H23NO2.C2H2F3NO.C2H6/c1-3-12-15-11(8-19-16(12)23-5-4-22-2)7-18-9-13(15)14(6-17)20-10-21;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7;1-2/h1,7-10,14H,4-5H2,2H3,(H,20,21);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H3/t;9?,10-;;/m.1../s1
InChIKeyOCXLRFHKYKZAAI-QAUIKAEASA-N
XLogP3.92
TPSA169.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.74
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide (CID 167522524) is N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is C#Cc1c(OCCOC)ncc2cncc(C(C#N)NC=O)c12.CC.CO[C@H](C)CC(=O)N1CC(C)C(C)(C)C1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is OCXLRFHKYKZAAI-QAUIKAEASA-N. The full InChI is InChI=1S/C16H14N4O3.C12H23NO2.C2H2F3NO.C2H6/c1-3-12-15-11(8-19-16(12)23-5-4-22-2)7-18-9-13(15)14(6-17)20-10-21;1-9-7-13(8-12(9,3)4)11(14)6-10(2)15-5;3-2(4,5)1(6)7;1-2/h1,7-10,14H,4-5H2,2H3,(H,20,21);9-10H,6-8H2,1-5H3;(H2,6,7);1-2H3/t;9?,10-;;/m.1../s1.
What are the key properties of N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide?
N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 666.74 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyano-[5-ethynyl-6-(2-methoxyethoxy)-2,7-naphthyridin-4-yl]methyl]formamide;ethane;(3R)-3-methoxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167522524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).