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

C23H27F3N6O4 — CID 66677362

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]-morpholin-4-ylmethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N6O4/c1-34-21-18(23(24,25)26)10-15(11-27-21)31-5-3-19-17(13-31)20(29-14-28-19)36-16-2-4-32(12-16)22(33)30-6-8-35-9-7-30/h10-11,14,16H,2-9,12-13H2,1H3/t16-/m0/s1
InChIKeyWDCQDTYYOIDZLC-INIZCTEOSA-N
MW508.50 g/mol
LogP2.37
Rot. Bonds4

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]-morpholin-4-ylmethanone

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone (PubChem CID 66677362) has the molecular formula C23H27F3N6O4 and a molecular weight of 508.50 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone
PubChem CID66677362
Molecular FormulaC23H27F3N6O4
Molecular Weight508.50 g/mol
Exact Mass508.20
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]-morpholin-4-ylmethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCOCC5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C23H27F3N6O4/c1-34-21-18(23(24,25)26)10-15(11-27-21)31-5-3-19-17(13-31)20(29-14-28-19)36-16-2-4-32(12-16)22(33)30-6-8-35-9-7-30/h10-11,14,16H,2-9,12-13H2,1H3/t16-/m0/s1
InChIKeyWDCQDTYYOIDZLC-INIZCTEOSA-N
XLogP2.37
TPSA93.15 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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]-morpholin-4-ylmethanone 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]-morpholin-4-ylmethanone?
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]-morpholin-4-ylmethanone (CID 66677362) 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]-morpholin-4-ylmethanone.
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]-morpholin-4-ylmethanone?
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]-morpholin-4-ylmethanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)N5CCOCC5)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]-morpholin-4-ylmethanone?
The InChIKey is WDCQDTYYOIDZLC-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27F3N6O4/c1-34-21-18(23(24,25)26)10-15(11-27-21)31-5-3-19-17(13-31)20(29-14-28-19)36-16-2-4-32(12-16)22(33)30-6-8-35-9-7-30/h10-11,14,16H,2-9,12-13H2,1H3/t16-/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]-morpholin-4-ylmethanone?
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 508.50 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 66677362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).