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

C24H23F3N6O3 — CID 56653621

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]-pyridin-4-ylmethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccncc5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H23F3N6O3/c1-35-22-19(24(25,26)27)10-16(11-29-22)32-9-5-20-18(13-32)21(31-14-30-20)36-17-4-8-33(12-17)23(34)15-2-6-28-7-3-15/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyTVMZFAAGACTFJJ-KRWDZBQOSA-N
MW500.48 g/mol
LogP3.15
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]-pyridin-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]-pyridin-4-ylmethanone (PubChem CID 56653621) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 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]-pyridin-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]-pyridin-4-ylmethanone
PubChem CID56653621
Molecular FormulaC24H23F3N6O3
Molecular Weight500.48 g/mol
Exact Mass500.18
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]-pyridin-4-ylmethanone
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccncc5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H23F3N6O3/c1-35-22-19(24(25,26)27)10-16(11-29-22)32-9-5-20-18(13-32)21(31-14-30-20)36-17-4-8-33(12-17)23(34)15-2-6-28-7-3-15/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3/t17-/m0/s1
InChIKeyTVMZFAAGACTFJJ-KRWDZBQOSA-N
XLogP3.15
TPSA93.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.15
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]-pyridin-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]-pyridin-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]-pyridin-4-ylmethanone (CID 56653621) 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]-pyridin-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]-pyridin-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]-pyridin-4-ylmethanone is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)c5ccncc5)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]-pyridin-4-ylmethanone?
The InChIKey is TVMZFAAGACTFJJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-35-22-19(24(25,26)27)10-16(11-29-22)32-9-5-20-18(13-32)21(31-14-30-20)36-17-4-8-33(12-17)23(34)15-2-6-28-7-3-15/h2-3,6-7,10-11,14,17H,4-5,8-9,12-13H2,1H3/t17-/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]-pyridin-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]-pyridin-4-ylmethanone has a molecular weight of 500.48 g/mol, XLogP of 3.15, 5 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]-pyridin-4-ylmethanone is sourced from PubChem (CID 56653621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).