3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one

C29H31FN4O4S — CID 42633630

IUPAC3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one
SMILESCC1(C)NC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc(C(=O)N5CCCC5)ccc4F)c3)c2C1O
InChIInChI=1S/C29H31FN4O4S/c1-29(2)25(35)23-22(28(34-11-13-38-14-12-34)39-24(23)26(36)32-29)17-7-8-31-21(16-17)19-15-18(5-6-20(19)30)27(37)33-9-3-4-10-33/h5-8,15-16,25,35H,3-4,9-14H2,1-2H3,(H,32,36)
InChIKeyBHHMDCLDGZMLHZ-UHFFFAOYSA-N
MW550.66 g/mol
LogP4.24
Rot. Bonds4

About 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one

3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one (PubChem CID 42633630) has the molecular formula C29H31FN4O4S and a molecular weight of 550.66 g/mol. Its IUPAC name is 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one.

Molecular Properties

Compound Name3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one
PubChem CID42633630
Molecular FormulaC29H31FN4O4S
Molecular Weight550.66 g/mol
Exact Mass550.21
IUPAC Name3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one
SMILESCC1(C)NC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc(C(=O)N5CCCC5)ccc4F)c3)c2C1O
InChIInChI=1S/C29H31FN4O4S/c1-29(2)25(35)23-22(28(34-11-13-38-14-12-34)39-24(23)26(36)32-29)17-7-8-31-21(16-17)19-15-18(5-6-20(19)30)27(37)33-9-3-4-10-33/h5-8,15-16,25,35H,3-4,9-14H2,1-2H3,(H,32,36)
InChIKeyBHHMDCLDGZMLHZ-UHFFFAOYSA-N
XLogP4.24
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.66
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?
The IUPAC name of 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one (CID 42633630) is 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one.
What is the SMILES notation for 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?
The canonical SMILES for 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one is CC1(C)NC(=O)c2sc(N3CCOCC3)c(-c3ccnc(-c4cc(C(=O)N5CCCC5)ccc4F)c3)c2C1O.
What is the InChIKey of 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?
The InChIKey is BHHMDCLDGZMLHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O4S/c1-29(2)25(35)23-22(28(34-11-13-38-14-12-34)39-24(23)26(36)32-29)17-7-8-31-21(16-17)19-15-18(5-6-20(19)30)27(37)33-9-3-4-10-33/h5-8,15-16,25,35H,3-4,9-14H2,1-2H3,(H,32,36).
What are the key properties of 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one?
3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one has a molecular weight of 550.66 g/mol, XLogP of 4.24, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]-4-pyridinyl]-4-hydroxy-5,5-dimethyl-2-morpholin-4-yl-4,6-dihydrothieno[2,3-c]pyridin-7-one is sourced from PubChem (CID 42633630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).