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

C24H30F3N5O3 — CID 56654994

IUPAC1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)CC(C)(C)C)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O3/c1-23(2,3)10-20(33)32-7-5-16(12-32)35-21-17-13-31(8-6-19(17)29-14-30-21)15-9-18(24(25,26)27)22(34-4)28-11-15/h9,11,14,16H,5-8,10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyOZHIMUDVPVNONO-INIZCTEOSA-N
MW493.53 g/mol
LogP3.88
Rot. Bonds5

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

1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 56654994) has the molecular formula C24H30F3N5O3 and a molecular weight of 493.53 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
PubChem CID56654994
Molecular FormulaC24H30F3N5O3
Molecular Weight493.53 g/mol
Exact Mass493.23
IUPAC Name1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one
SMILESCOc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)CC(C)(C)C)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C24H30F3N5O3/c1-23(2,3)10-20(33)32-7-5-16(12-32)35-21-17-13-31(8-6-19(17)29-14-30-21)15-9-18(24(25,26)27)22(34-4)28-11-15/h9,11,14,16H,5-8,10,12-13H2,1-4H3/t16-/m0/s1
InChIKeyOZHIMUDVPVNONO-INIZCTEOSA-N
XLogP3.88
TPSA80.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one (CID 56654994) is 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is COc1ncc(N2CCc3ncnc(O[C@H]4CCN(C(=O)CC(C)(C)C)C4)c3C2)cc1C(F)(F)F.
What is the InChIKey of 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is OZHIMUDVPVNONO-INIZCTEOSA-N. The full InChI is InChI=1S/C24H30F3N5O3/c1-23(2,3)10-20(33)32-7-5-16(12-32)35-21-17-13-31(8-6-19(17)29-14-30-21)15-9-18(24(25,26)27)22(34-4)28-11-15/h9,11,14,16H,5-8,10,12-13H2,1-4H3/t16-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one?
1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 493.53 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 56654994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).