3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione

C23H22ClFN4O3S — CID 138609832

IUPAC3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCNC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C23H22ClFN4O3S/c1-12-6-13(24)7-16(21(12)32-19-10-26-9-17(19)25)15-2-4-27-18-8-14(33-22(15)18)11-29-20(30)3-5-28-23(29)31/h2,4,6-8,17,19,26H,3,5,9-11H2,1H3,(H,28,31)/t17-,19+/m0/s1
InChIKeyFAIPSSYRBFDGEM-PKOBYXMFSA-N
MW488.97 g/mol
LogP4.06
Rot. Bonds5

About 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione

3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione (PubChem CID 138609832) has the molecular formula C23H22ClFN4O3S and a molecular weight of 488.97 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
PubChem CID138609832
Molecular FormulaC23H22ClFN4O3S
Molecular Weight488.97 g/mol
Exact Mass488.11
IUPAC Name3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione
SMILESCc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCNC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F
InChIInChI=1S/C23H22ClFN4O3S/c1-12-6-13(24)7-16(21(12)32-19-10-26-9-17(19)25)15-2-4-27-18-8-14(33-22(15)18)11-29-20(30)3-5-28-23(29)31/h2,4,6-8,17,19,26H,3,5,9-11H2,1H3,(H,28,31)/t17-,19+/m0/s1
InChIKeyFAIPSSYRBFDGEM-PKOBYXMFSA-N
XLogP4.06
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.97
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione (CID 138609832) is 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(CN4C(=O)CCNC4=O)sc23)c1O[C@@H]1CNC[C@@H]1F.
What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
The InChIKey is FAIPSSYRBFDGEM-PKOBYXMFSA-N. The full InChI is InChI=1S/C23H22ClFN4O3S/c1-12-6-13(24)7-16(21(12)32-19-10-26-9-17(19)25)15-2-4-27-18-8-14(33-22(15)18)11-29-20(30)3-5-28-23(29)31/h2,4,6-8,17,19,26H,3,5,9-11H2,1H3,(H,28,31)/t17-,19+/m0/s1.
What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione?
3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione has a molecular weight of 488.97 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropyrrolidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 138609832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).