2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid

C21H20F2N4O3 — CID 171339231

IUPAC2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESN#Cc1c(N)nc2c(c1-c1ccc(F)cc1F)CN(C(=O)C1CCC1)CC2.O=CO
InChIInChI=1S/C20H18F2N4O.CH2O2/c21-12-4-5-13(16(22)8-12)18-14(9-23)19(24)25-17-6-7-26(10-15(17)18)20(27)11-2-1-3-11;2-1-3/h4-5,8,11H,1-3,6-7,10H2,(H2,24,25);1H,(H,2,3)
InChIKeyZTHKJTUTWRQJDD-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.87
Rot. Bonds2

About 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid

2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (PubChem CID 171339231) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
PubChem CID171339231
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESN#Cc1c(N)nc2c(c1-c1ccc(F)cc1F)CN(C(=O)C1CCC1)CC2.O=CO
InChIInChI=1S/C20H18F2N4O.CH2O2/c21-12-4-5-13(16(22)8-12)18-14(9-23)19(24)25-17-6-7-26(10-15(17)18)20(27)11-2-1-3-11;2-1-3/h4-5,8,11H,1-3,6-7,10H2,(H2,24,25);1H,(H,2,3)
InChIKeyZTHKJTUTWRQJDD-UHFFFAOYSA-N
XLogP2.87
TPSA120.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339116
2-amino-6-(cyclobutanecarbonyl)-4-(1H-indol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56914514
2-amino-6-(cyclopropanecarbonyl)-4-(1-phenylpyrazol-4-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169412695
6-acetyl-2-amino-4-(1-pyrimidin-2-ylpyrrol-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330474
6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330476
ethyl 2-amino-3-cyano-4-(4-propan-2-yloxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;formic acid
CID 171329823
2-amino-4-(2,4-difluorophenyl)-6,7-dihydro-5H-pyrazolo[5,4-h]quinoline-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
CID 87964448
2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
CID 171388136
6-(cyclopentanecarbonyl)-2-(2-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135622522
2-amino-6-(2-methylpropanoyl)-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413164
6-(cyclopentanecarbonyl)-2-(3-fluorophenyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 135772033
6-acetyl-2-amino-4-[4-(pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413678

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The IUPAC name of 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (CID 171339231) is 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The canonical SMILES for 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is N#Cc1c(N)nc2c(c1-c1ccc(F)cc1F)CN(C(=O)C1CCC1)CC2.O=CO.
What is the InChIKey of 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The InChIKey is ZTHKJTUTWRQJDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4O.CH2O2/c21-12-4-5-13(16(22)8-12)18-14(9-23)19(24)25-17-6-7-26(10-15(17)18)20(27)11-2-1-3-11;2-1-3/h4-5,8,11H,1-3,6-7,10H2,(H2,24,25);1H,(H,2,3).
What are the key properties of 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid has a molecular weight of 414.41 g/mol, XLogP of 2.87, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 171339231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).