3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol

C23H19F2N7O2S — CID 177195399

IUPAC3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCc1nnc(-c2cnc(N)c3c(Oc4c(C)ccc(O)c4C)nc(-c4ccn(C(F)F)n4)cc23)s1
InChIInChI=1S/C23H19F2N7O2S/c1-10-4-5-17(33)11(2)19(10)34-21-18-13(8-16(28-21)15-6-7-32(31-15)23(24)25)14(9-27-20(18)26)22-30-29-12(3)35-22/h4-9,23,33H,1-3H3,(H2,26,27)
InChIKeyBOHIVZGJIFUMKL-UHFFFAOYSA-N
MW495.52 g/mol
LogP5.41
Rot. Bonds5

About 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol

3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (PubChem CID 177195399) has the molecular formula C23H19F2N7O2S and a molecular weight of 495.52 g/mol. Its IUPAC name is 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.

Molecular Properties

Compound Name3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
PubChem CID177195399
Molecular FormulaC23H19F2N7O2S
Molecular Weight495.52 g/mol
Exact Mass495.13
IUPAC Name3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
SMILESCc1nnc(-c2cnc(N)c3c(Oc4c(C)ccc(O)c4C)nc(-c4ccn(C(F)F)n4)cc23)s1
InChIInChI=1S/C23H19F2N7O2S/c1-10-4-5-17(33)11(2)19(10)34-21-18-13(8-16(28-21)15-6-7-32(31-15)23(24)25)14(9-27-20(18)26)22-30-29-12(3)35-22/h4-9,23,33H,1-3H3,(H2,26,27)
InChIKeyBOHIVZGJIFUMKL-UHFFFAOYSA-N
XLogP5.41
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.52
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[4-Amino-7-[1-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195507
3-[4-Amino-7-[3-(difluoromethyl)imidazol-4-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195547
6-(1,7-Diazaspiro[3.5]nonan-7-yl)-8-(3-methoxy-2,6-dimethylphenoxy)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195378
3-[4-amino-7-(1H-pyrazol-5-yl)pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195381
N-[(2,4-dimethoxyphenyl)methyl]-6-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-8-[5-methyl-1-(oxan-2-yl)indazol-4-yl]oxy-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195385
3-[[8-Amino-3-(1,7-diazaspiro[3.5]nonan-7-yl)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195395
3-[[8-Amino-3-(1-methylpyrazol-4-yl)-5-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195430
3-[[8-Amino-3-chloro-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195439
N-[(2,4-dimethoxyphenyl)methyl]-8-(3-methoxy-2,6-dimethylphenoxy)-6-[3-(methylamino)pyrazol-1-yl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195455
N-[(2,4-dimethoxyphenyl)methyl]-8-(3-methoxy-2,6-dimethylphenoxy)-6-(1-methylpyrazol-3-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-amine
CID 177195466
3-[[8-amino-3-[(3R)-3-(methylamino)pyrrolidin-1-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol
CID 177195470
3-[4-Amino-7-[4-(methylamino)pyrazol-1-yl]pyrido[4,3-d]pyrimidin-5-yl]oxy-2,4-dimethylphenol
CID 177195479

Frequently Asked Questions

What is the IUPAC name of 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The IUPAC name of 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol (CID 177195399) is 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol.
What is the SMILES notation for 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The canonical SMILES for 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is Cc1nnc(-c2cnc(N)c3c(Oc4c(C)ccc(O)c4C)nc(-c4ccn(C(F)F)n4)cc23)s1.
What is the InChIKey of 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
The InChIKey is BOHIVZGJIFUMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F2N7O2S/c1-10-4-5-17(33)11(2)19(10)34-21-18-13(8-16(28-21)15-6-7-32(31-15)23(24)25)14(9-27-20(18)26)22-30-29-12(3)35-22/h4-9,23,33H,1-3H3,(H2,26,27).
What are the key properties of 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol?
3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol has a molecular weight of 495.52 g/mol, XLogP of 5.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-amino-3-[1-(difluoromethyl)pyrazol-3-yl]-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,7-naphthyridin-1-yl]oxy]-2,4-dimethylphenol is sourced from PubChem (CID 177195399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).