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

C22H22F3N7O3 — CID 56650205

IUPAC[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O3/c1-34-20-16(22(23,24)25)6-14(7-27-20)31-5-3-17-15(10-31)19(29-11-28-17)30-13-2-4-32(9-13)21(33)18-8-26-12-35-18/h6-8,11-13H,2-5,9-10H2,1H3,(H,28,29,30)/t13-/m0/s1
InChIKeyLUFJQTGTDFJWJE-ZDUSSCGKSA-N
MW489.46 g/mol
LogP2.78
Rot. Bonds5

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

[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone (PubChem CID 56650205) has the molecular formula C22H22F3N7O3 and a molecular weight of 489.46 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]amino]pyrrolidin-1-yl]-(1,3-oxazol-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]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
PubChem CID56650205
Molecular FormulaC22H22F3N7O3
Molecular Weight489.46 g/mol
Exact Mass489.17
IUPAC Name[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone
SMILESCOc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cnco5)C4)c3C2)cc1C(F)(F)F
InChIInChI=1S/C22H22F3N7O3/c1-34-20-16(22(23,24)25)6-14(7-27-20)31-5-3-17-15(10-31)19(29-11-28-17)30-13-2-4-32(9-13)21(33)18-8-26-12-35-18/h6-8,11-13H,2-5,9-10H2,1H3,(H,28,29,30)/t13-/m0/s1
InChIKeyLUFJQTGTDFJWJE-ZDUSSCGKSA-N
XLogP2.78
TPSA109.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
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]amino]pyrrolidin-1-yl]-(1,3-oxazol-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]amino]pyrrolidin-1-yl]-(1,3-oxazol-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]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone (CID 56650205) is [(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-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]amino]pyrrolidin-1-yl]-(1,3-oxazol-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]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone is COc1ncc(N2CCc3ncnc(N[C@H]4CCN(C(=O)c5cnco5)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]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
The InChIKey is LUFJQTGTDFJWJE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H22F3N7O3/c1-34-20-16(22(23,24)25)6-14(7-27-20)31-5-3-17-15(10-31)19(29-11-28-17)30-13-2-4-32(9-13)21(33)18-8-26-12-35-18/h6-8,11-13H,2-5,9-10H2,1H3,(H,28,29,30)/t13-/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]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone?
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)-3-pyridinyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone has a molecular weight of 489.46 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 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]amino]pyrrolidin-1-yl]-(1,3-oxazol-5-yl)methanone is sourced from PubChem (CID 56650205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).