[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

C22H21F3N6O3S — CID 66653662

IUPAC[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1ncc(N2CCc3nc(OC4CCN(C(=O)c5cncs5)C4)ncc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O3S/c1-33-19-16(22(23,24)25)6-14(8-27-19)30-5-3-17-13(10-30)7-28-21(29-17)34-15-2-4-31(11-15)20(32)18-9-26-12-35-18/h6-9,12,15H,2-5,10-11H2,1H3
InChIKeyQHCXSZBDMCSAOT-UHFFFAOYSA-N
MW506.51 g/mol
LogP3.21
Rot. Bonds5

About [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone

[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (PubChem CID 66653662) has the molecular formula C22H21F3N6O3S and a molecular weight of 506.51 g/mol. Its IUPAC name is [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.

Molecular Properties

Compound Name[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
PubChem CID66653662
Molecular FormulaC22H21F3N6O3S
Molecular Weight506.51 g/mol
Exact Mass506.13
IUPAC Name[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone
SMILESCOc1ncc(N2CCc3nc(OC4CCN(C(=O)c5cncs5)C4)ncc3C2)cc1C(F)(F)F
InChIInChI=1S/C22H21F3N6O3S/c1-33-19-16(22(23,24)25)6-14(8-27-19)30-5-3-17-13(10-30)7-28-21(29-17)34-15-2-4-31(11-15)20(32)18-9-26-12-35-18/h6-9,12,15H,2-5,10-11H2,1H3
InChIKeyQHCXSZBDMCSAOT-UHFFFAOYSA-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 [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-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 [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The IUPAC name of [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone (CID 66653662) is [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone.
What is the SMILES notation for [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The canonical SMILES for [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is COc1ncc(N2CCc3nc(OC4CCN(C(=O)c5cncs5)C4)ncc3C2)cc1C(F)(F)F.
What is the InChIKey of [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
The InChIKey is QHCXSZBDMCSAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3S/c1-33-19-16(22(23,24)25)6-14(8-27-19)30-5-3-17-13(10-30)7-28-21(29-17)34-15-2-4-31(11-15)20(32)18-9-26-12-35-18/h6-9,12,15H,2-5,10-11H2,1H3.
What are the key properties of [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone?
[3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-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 [3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]oxy]pyrrolidin-1-yl]-(1,3-thiazol-5-yl)methanone is sourced from PubChem (CID 66653662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).