[(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-5-yl)methanone

C22H21F3N6O3S — CID 56653623

IUPAC[(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-5-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncs5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O3S/c1-33-20-16(22(23,24)25)6-13(7-27-20)30-5-3-17-15(10-30)19(29-11-28-17)34-14-2-4-31(9-14)21(32)18-8-26-12-35-18/h6-8,11-12,14H,2-5,9-10H2,1H3/t14-/m0/s1
InChIKeyOJJIKTMAUWDXMA-AWEZNQCLSA-N
MW506.51 g/mol
LogP3.21
Rot. Bonds5

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-5-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-5-yl)methanone (PubChem CID 56653623) 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-5-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-5-yl)methanone
PubChem CID56653623
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
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-5-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncs5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O3S/c1-33-20-16(22(23,24)25)6-13(7-27-20)30-5-3-17-15(10-30)19(29-11-28-17)34-14-2-4-31(9-14)21(32)18-8-26-12-35-18/h6-8,11-12,14H,2-5,9-10H2,1H3/t14-/m0/s1
InChIKeyOJJIKTMAUWDXMA-AWEZNQCLSA-N
XLogP3.21
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze [(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-5-yl)methanone with MolForge

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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-5-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-5-yl)methanone (CID 56653623) 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-5-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-5-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-5-yl)methanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5cncs5)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-5-yl)methanone?
The InChIKey is OJJIKTMAUWDXMA-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-33-20-16(22(23,24)25)6-13(7-27-20)30-5-3-17-15(10-30)19(29-11-28-17)34-14-2-4-31(9-14)21(32)18-8-26-12-35-18/h6-8,11-12,14H,2-5,9-10H2,1H3/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-5-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-5-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-5-yl)methanone is sourced from PubChem (CID 56653623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).