8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

C21H17F3N4O — CID 170792101

IUPAC8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)cc(N(CC2CC2)c2ccc(C(F)(F)F)cc2)c2nc(C#N)ccc21
InChIInChI=1S/C21H17F3N4O/c1-27-17-9-6-15(11-25)26-20(17)18(10-19(27)29)28(12-13-2-3-13)16-7-4-14(5-8-16)21(22,23)24/h4-10,13H,2-3,12H2,1H3
InChIKeyWESGCTZLLZCASK-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.37
Rot. Bonds4

About 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile

8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (PubChem CID 170792101) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.

Molecular Properties

Compound Name8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
PubChem CID170792101
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile
SMILESCn1c(=O)cc(N(CC2CC2)c2ccc(C(F)(F)F)cc2)c2nc(C#N)ccc21
InChIInChI=1S/C21H17F3N4O/c1-27-17-9-6-15(11-25)26-20(17)18(10-19(27)29)28(12-13-2-3-13)16-7-4-14(5-8-16)21(22,23)24/h4-10,13H,2-3,12H2,1H3
InChIKeyWESGCTZLLZCASK-UHFFFAOYSA-N
XLogP4.37
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The IUPAC name of 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile (CID 170792101) is 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile.
What is the SMILES notation for 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The canonical SMILES for 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is Cn1c(=O)cc(N(CC2CC2)c2ccc(C(F)(F)F)cc2)c2nc(C#N)ccc21.
What is the InChIKey of 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
The InChIKey is WESGCTZLLZCASK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c1-27-17-9-6-15(11-25)26-20(17)18(10-19(27)29)28(12-13-2-3-13)16-7-4-14(5-8-16)21(22,23)24/h4-10,13H,2-3,12H2,1H3.
What are the key properties of 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile?
8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile has a molecular weight of 398.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[N-(cyclopropylmethyl)-4-(trifluoromethyl)anilino]-5-methyl-6-oxo-1,5-naphthyridine-2-carbonitrile is sourced from PubChem (CID 170792101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).