6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate

C55H62F2N10O5 — CID 87192076

IUPAC6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(c2ccc(Nc3nc(-c4cncc(OC)c4)cc4cc[nH]c(=O)c34)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N4CCCC(F)(F)C4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C30H33N5O4.C25H29F2N5O/c1-3-39-27(36)11-15-35-13-9-21(10-14-35)20-4-6-24(7-5-20)33-29-28-22(8-12-32-30(28)37)17-26(34-29)23-16-25(38-2)19-31-18-23;1-31-13-8-18(9-14-31)17-3-5-20(6-4-17)29-23-22-19(7-11-28-24(22)33)15-21(30-23)32-12-2-10-25(26,27)16-32/h4-8,12,16-19,21H,3,9-11,13-15H2,1-2H3,(H,32,37)(H,33,34);3-7,11,15,18H,2,8-10,12-14,16H2,1H3,(H,28,33)(H,29,30)
InChIKeyYVEFHPFJRPHNAG-UHFFFAOYSA-N
MW981.16 g/mol
LogP9.58
Rot. Bonds13

About 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate

6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate (PubChem CID 87192076) has the molecular formula C55H62F2N10O5 and a molecular weight of 981.16 g/mol. Its IUPAC name is 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate.

Molecular Properties

Compound Name6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate
PubChem CID87192076
Molecular FormulaC55H62F2N10O5
Molecular Weight981.16 g/mol
Exact Mass980.49
IUPAC Name6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate
SMILESCCOC(=O)CCN1CCC(c2ccc(Nc3nc(-c4cncc(OC)c4)cc4cc[nH]c(=O)c34)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N4CCCC(F)(F)C4)cc4cc[nH]c(=O)c34)cc2)CC1
InChIInChI=1S/C30H33N5O4.C25H29F2N5O/c1-3-39-27(36)11-15-35-13-9-21(10-14-35)20-4-6-24(7-5-20)33-29-28-22(8-12-32-30(28)37)17-26(34-29)23-16-25(38-2)19-31-18-23;1-31-13-8-18(9-14-31)17-3-5-20(6-4-17)29-23-22-19(7-11-28-24(22)33)15-21(30-23)32-12-2-10-25(26,27)16-32/h4-8,12,16-19,21H,3,9-11,13-15H2,1-2H3,(H,32,37)(H,33,34);3-7,11,15,18H,2,8-10,12-14,16H2,1H3,(H,28,33)(H,29,30)
InChIKeyYVEFHPFJRPHNAG-UHFFFAOYSA-N
XLogP9.58
TPSA173.70 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500981.16
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate?
The IUPAC name of 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate (CID 87192076) is 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate.
What is the SMILES notation for 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate?
The canonical SMILES for 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate is CCOC(=O)CCN1CCC(c2ccc(Nc3nc(-c4cncc(OC)c4)cc4cc[nH]c(=O)c34)cc2)CC1.CN1CCC(c2ccc(Nc3nc(N4CCCC(F)(F)C4)cc4cc[nH]c(=O)c34)cc2)CC1.
What is the InChIKey of 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate?
The InChIKey is YVEFHPFJRPHNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4.C25H29F2N5O/c1-3-39-27(36)11-15-35-13-9-21(10-14-35)20-4-6-24(7-5-20)33-29-28-22(8-12-32-30(28)37)17-26(34-29)23-16-25(38-2)19-31-18-23;1-31-13-8-18(9-14-31)17-3-5-20(6-4-17)29-23-22-19(7-11-28-24(22)33)15-21(30-23)32-12-2-10-25(26,27)16-32/h4-8,12,16-19,21H,3,9-11,13-15H2,1-2H3,(H,32,37)(H,33,34);3-7,11,15,18H,2,8-10,12-14,16H2,1H3,(H,28,33)(H,29,30).
What are the key properties of 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate?
6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate has a molecular weight of 981.16 g/mol, XLogP of 9.58, 13 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,3-difluoropiperidin-1-yl)-8-[4-(1-methylpiperidin-4-yl)anilino]-2H-2,7-naphthyridin-1-one;ethyl 3-[4-[4-[[3-(5-methoxy-3-pyridinyl)-8-oxo-7H-2,7-naphthyridin-1-yl]amino]phenyl]piperidin-1-yl]propanoate is sourced from PubChem (CID 87192076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).