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

C22H22F2N4O4 — CID 171339116

IUPAC2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESCOc1ccc(F)c(-c2c(C#N)c(N)nc3c2CN(C(=O)C2CCC2)CC3)c1F.O=CO
InChIInChI=1S/C21H20F2N4O2.CH2O2/c1-29-16-6-5-14(22)18(19(16)23)17-12(9-24)20(25)26-15-7-8-27(10-13(15)17)21(28)11-3-2-4-11;2-1-3/h5-6,11H,2-4,7-8,10H2,1H3,(H2,25,26);1H,(H,2,3)
InChIKeyMTCHKEDDEDKQJV-UHFFFAOYSA-N
MW444.44 g/mol
LogP2.87
Rot. Bonds3

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

2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (PubChem CID 171339116) has the molecular formula C22H22F2N4O4 and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.

Molecular Properties

Compound Name2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
PubChem CID171339116
Molecular FormulaC22H22F2N4O4
Molecular Weight444.44 g/mol
Exact Mass444.16
IUPAC Name2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
SMILESCOc1ccc(F)c(-c2c(C#N)c(N)nc3c2CN(C(=O)C2CCC2)CC3)c1F.O=CO
InChIInChI=1S/C21H20F2N4O2.CH2O2/c1-29-16-6-5-14(22)18(19(16)23)17-12(9-24)20(25)26-15-7-8-27(10-13(15)17)21(28)11-3-2-4-11;2-1-3/h5-6,11H,2-4,7-8,10H2,1H3,(H2,25,26);1H,(H,2,3)
InChIKeyMTCHKEDDEDKQJV-UHFFFAOYSA-N
XLogP2.87
TPSA129.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-amino-6-(cyclobutanecarbonyl)-4-(2,4-difluorophenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171339231
6-acetyl-2-amino-4-(4-butan-2-yloxy-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid
CID 171330476
2-amino-6-(cyclobutanecarbonyl)-4-(1H-indol-3-yl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56914514
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-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
2-[2-(2-amino-3-cyano-6-ethoxycarbonyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)phenoxy]acetic acid
CID 171388136
2-amino-6-butanoyl-4-[6-(dimethylamino)-3-pyridinyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 56913064
6-acetyl-2-amino-4-[4-(pyrazol-1-ylmethyl)phenyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413678
2-amino-6-(2-methylpropanoyl)-4-[5-(piperidin-1-ylmethyl)thiophen-2-yl]-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile
CID 169413164
ethyl 2-amino-3-cyano-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate;hydrochloride
CID 171710660
2-amino-4-[4-methoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-7,8-dihydro-5H-pyrano[4,3-b]pyridine-3-carbonitrile
CID 56864257

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The IUPAC name of 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid (CID 171339116) is 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid.
What is the SMILES notation for 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The canonical SMILES for 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is COc1ccc(F)c(-c2c(C#N)c(N)nc3c2CN(C(=O)C2CCC2)CC3)c1F.O=CO.
What is the InChIKey of 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
The InChIKey is MTCHKEDDEDKQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O2.CH2O2/c1-29-16-6-5-14(22)18(19(16)23)17-12(9-24)20(25)26-15-7-8-27(10-13(15)17)21(28)11-3-2-4-11;2-1-3/h5-6,11H,2-4,7-8,10H2,1H3,(H2,25,26);1H,(H,2,3).
What are the key properties of 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid?
2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid has a molecular weight of 444.44 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-(cyclobutanecarbonyl)-4-(2,6-difluoro-3-methoxyphenyl)-7,8-dihydro-5H-1,6-naphthyridine-3-carbonitrile;formic acid is sourced from PubChem (CID 171339116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).