(1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

C24H28F3N5O5S — CID 66682557

IUPAC(1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O5S/c1-36-22-19(24(25,26)27)10-16(11-28-22)31-7-3-20-18(13-31)21(30-14-29-20)37-17-2-6-32(12-17)23(33)15-4-8-38(34,35)9-5-15/h10-11,14-15,17H,2-9,12-13H2,1H3/t17-/m0/s1
InChIKeyHLUDFEHQFBEURX-KRWDZBQOSA-N
MW555.58 g/mol
LogP2.27
Rot. Bonds5

About (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone

(1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (PubChem CID 66682557) has the molecular formula C24H28F3N5O5S and a molecular weight of 555.58 g/mol. Its IUPAC name is (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
PubChem CID66682557
Molecular FormulaC24H28F3N5O5S
Molecular Weight555.58 g/mol
Exact Mass555.18
IUPAC Name(1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H28F3N5O5S/c1-36-22-19(24(25,26)27)10-16(11-28-22)31-7-3-20-18(13-31)21(30-14-29-20)37-17-2-6-32(12-17)23(33)15-4-8-38(34,35)9-5-15/h10-11,14-15,17H,2-9,12-13H2,1H3/t17-/m0/s1
InChIKeyHLUDFEHQFBEURX-KRWDZBQOSA-N
XLogP2.27
TPSA114.82 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.58
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
The IUPAC name of (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone (CID 66682557) is (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
The canonical SMILES for (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)C5CCS(=O)(=O)CC5)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
The InChIKey is HLUDFEHQFBEURX-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28F3N5O5S/c1-36-22-19(24(25,26)27)10-16(11-28-22)31-7-3-20-18(13-31)21(30-14-29-20)37-17-2-6-32(12-17)23(33)15-4-8-38(34,35)9-5-15/h10-11,14-15,17H,2-9,12-13H2,1H3/t17-/m0/s1.
What are the key properties of (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone?
(1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone has a molecular weight of 555.58 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothian-4-yl)-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 66682557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).