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

C22H21F3N6O3S — CID 56654310

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

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (PubChem CID 56654310) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

Molecular Properties

• Compound Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• PubChem CID: 56654310
• Molecular Formula: C22H21F3N6O3S
• Molecular Weight: 506.51 g/mol
• Exact Mass: 506.13
• IUPAC Name: [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone
• SMILES: COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F
• InChI: InChI=1S/C22H21F3N6O3S/c1-33-20-16(22(23,24)25)6-13(7-26-20)30-5-3-17-15(9-30)19(28-11-27-17)34-14-2-4-31(8-14)21(32)18-10-35-12-29-18/h6-7,10-12,14H,2-5,8-9H2,1H3/t14-/m0/s1
• InChIKey: PGXPZVNPCSHLOI-AWEZNQCLSA-N
• XLogP: 3.21
• TPSA: 93.57 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.51
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The IUPAC name of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone (CID 56654310) is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone.

What is the SMILES notation for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The canonical SMILES for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cscn5)C4)c3C2)cc1C(F)(F)F.

What is the InChIKey of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

The InChIKey is PGXPZVNPCSHLOI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-33-20-16(22(23,24)25)6-13(7-26-20)30-5-3-17-15(9-30)19(28-11-27-17)34-14-2-4-31(8-14)21(32)18-10-35-12-29-18/h6-7,10-12,14H,2-5,8-9H2,1H3/t14-/m0/s1.

What are the key properties of [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone?

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone has a molecular weight of 506.51 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 56654310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).