N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide

C27H25F2N5O2S — CID 176665915

IUPACN-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc3nc(-c4cccc(OC5CNCC5(F)F)n4)ccc3cn2)ccc1C
InChIInChI=1S/C27H25F2N5O2S/c1-16-6-7-17(10-23(16)37-2)26(35)32-13-19-11-22-18(12-31-19)8-9-21(33-22)20-4-3-5-25(34-20)36-24-14-30-15-27(24,28)29/h3-12,24,30H,13-15H2,1-2H3,(H,32,35)
InChIKeyOWTRNODXIAREQX-UHFFFAOYSA-N
MW521.59 g/mol
LogP4.64
Rot. Bonds7

About N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide

N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide (PubChem CID 176665915) has the molecular formula C27H25F2N5O2S and a molecular weight of 521.59 g/mol. Its IUPAC name is N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide.

Molecular Properties

Compound NameN-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
PubChem CID176665915
Molecular FormulaC27H25F2N5O2S
Molecular Weight521.59 g/mol
Exact Mass521.17
IUPAC NameN-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc3nc(-c4cccc(OC5CNCC5(F)F)n4)ccc3cn2)ccc1C
InChIInChI=1S/C27H25F2N5O2S/c1-16-6-7-17(10-23(16)37-2)26(35)32-13-19-11-22-18(12-31-19)8-9-21(33-22)20-4-3-5-25(34-20)36-24-14-30-15-27(24,28)29/h3-12,24,30H,13-15H2,1-2H3,(H,32,35)
InChIKeyOWTRNODXIAREQX-UHFFFAOYSA-N
XLogP4.64
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

CID 176665731
CID 176665731
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665359
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfanylpyridine-3-carboxamide
CID 176666909
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-3,4-dimethyl-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665246
4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide
CID 176665098
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide
CID 176665435
3-(difluoromethylsulfanyl)-N-[[2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-3-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665912
N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfanylbenzamide
CID 176665353
4-ethyl-N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
CID 176665328
(2S)-N-[[2-[6-[(1S)-2,2-difluorocyclopropyl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-2-methyl-1,1-dioxo-3,5-dihydro-2H-4,1λ6-benzoxathiepine-8-carboxamide
CID 170544582
N-[[2-[6-[(3S,5R)-4-hydroxy-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-[(S)-methylsulfinyl]benzamide
CID 176665609
N-[[2-[3-(1,2-dihydropyridin-4-yl)piperidin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665507

Frequently Asked Questions

What is the IUPAC name of N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The IUPAC name of N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide (CID 176665915) is N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide.
What is the SMILES notation for N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The canonical SMILES for N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide is CSc1cc(C(=O)NCc2cc3nc(-c4cccc(OC5CNCC5(F)F)n4)ccc3cn2)ccc1C.
What is the InChIKey of N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide?
The InChIKey is OWTRNODXIAREQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O2S/c1-16-6-7-17(10-23(16)37-2)26(35)32-13-19-11-22-18(12-31-19)8-9-21(33-22)20-4-3-5-25(34-20)36-24-14-30-15-27(24,28)29/h3-12,24,30H,13-15H2,1-2H3,(H,32,35).
What are the key properties of N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide?
N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide has a molecular weight of 521.59 g/mol, XLogP of 4.64, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide is sourced from PubChem (CID 176665915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).