8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide

C50H52F2N10O6S — CID 87191497

IUPAC8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(N4CCC(F)(F)C4)cc4cc[nH]c(=O)c34)cc2)CC1.CNC(=O)C(C)(C)c1ccc(Nc2nc(-c3cncc(S(C)(=O)=O)c3)cc3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C25H27F2N5O2.C25H25N5O4S/c1-16(33)31-11-7-18(8-12-31)17-2-4-20(5-3-17)29-23-22-19(6-10-28-24(22)34)14-21(30-23)32-13-9-25(26,27)15-32;1-25(2,24(32)26-3)17-5-7-18(8-6-17)29-22-21-15(9-10-28-23(21)31)12-20(30-22)16-11-19(14-27-13-16)35(4,33)34/h2-6,10,14,18H,7-9,11-13,15H2,1H3,(H,28,34)(H,29,30);5-14H,1-4H3,(H,26,32)(H,28,31)(H,29,30)
InChIKeyRUUNBGFBNYGAGB-UHFFFAOYSA-N
MW959.09 g/mol
LogP7.39
Rot. Bonds10

About 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide

8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide (PubChem CID 87191497) has the molecular formula C50H52F2N10O6S and a molecular weight of 959.09 g/mol. Its IUPAC name is 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide.

Molecular Properties

Compound Name8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide
PubChem CID87191497
Molecular FormulaC50H52F2N10O6S
Molecular Weight959.09 g/mol
Exact Mass958.38
IUPAC Name8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide
SMILESCC(=O)N1CCC(c2ccc(Nc3nc(N4CCC(F)(F)C4)cc4cc[nH]c(=O)c34)cc2)CC1.CNC(=O)C(C)(C)c1ccc(Nc2nc(-c3cncc(S(C)(=O)=O)c3)cc3cc[nH]c(=O)c23)cc1
InChIInChI=1S/C25H27F2N5O2.C25H25N5O4S/c1-16(33)31-11-7-18(8-12-31)17-2-4-20(5-3-17)29-23-22-19(6-10-28-24(22)34)14-21(30-23)32-13-9-25(26,27)15-32;1-25(2,24(32)26-3)17-5-7-18(8-6-17)29-22-21-15(9-10-28-23(21)31)12-20(30-22)16-11-19(14-27-13-16)35(4,33)34/h2-6,10,14,18H,7-9,11-13,15H2,1H3,(H,28,34)(H,29,30);5-14H,1-4H3,(H,26,32)(H,28,31)(H,29,30)
InChIKeyRUUNBGFBNYGAGB-UHFFFAOYSA-N
XLogP7.39
TPSA215.24 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500959.09
LogP ≤ 57.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide?
The IUPAC name of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide (CID 87191497) is 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide.
What is the SMILES notation for 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide?
The canonical SMILES for 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide is CC(=O)N1CCC(c2ccc(Nc3nc(N4CCC(F)(F)C4)cc4cc[nH]c(=O)c34)cc2)CC1.CNC(=O)C(C)(C)c1ccc(Nc2nc(-c3cncc(S(C)(=O)=O)c3)cc3cc[nH]c(=O)c23)cc1.
What is the InChIKey of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide?
The InChIKey is RUUNBGFBNYGAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N5O2.C25H25N5O4S/c1-16(33)31-11-7-18(8-12-31)17-2-4-20(5-3-17)29-23-22-19(6-10-28-24(22)34)14-21(30-23)32-13-9-25(26,27)15-32;1-25(2,24(32)26-3)17-5-7-18(8-6-17)29-22-21-15(9-10-28-23(21)31)12-20(30-22)16-11-19(14-27-13-16)35(4,33)34/h2-6,10,14,18H,7-9,11-13,15H2,1H3,(H,28,34)(H,29,30);5-14H,1-4H3,(H,26,32)(H,28,31)(H,29,30).
What are the key properties of 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide?
8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide has a molecular weight of 959.09 g/mol, XLogP of 7.39, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1-acetylpiperidin-4-yl)anilino]-6-(3,3-difluoropyrrolidin-1-yl)-2H-2,7-naphthyridin-1-one;N,2-dimethyl-2-[4-[[3-(5-methylsulfonyl-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]propanamide is sourced from PubChem (CID 87191497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).