4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C22H17F3N6O3 — CID 58182547

IUPAC4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)nc3C2)no1
InChIInChI=1S/C22H17F3N6O3/c1-10(6-16(32)20-11-2-5-19(33)30-21(11)27-9-26-20)17-8-15(31-34-17)14-7-13-12(28-14)3-4-18(29-13)22(23,24)25/h3-4,8-10H,2,5-7H2,1H3,(H,26,27,30,33)/t10-/m0/s1
InChIKeyAUTCKTORGFMNDW-JTQLQIEISA-N
MW470.41 g/mol
LogP3.82
Rot. Bonds5

About 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182547) has the molecular formula C22H17F3N6O3 and a molecular weight of 470.41 g/mol. Its IUPAC name is 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
PubChem CID58182547
Molecular FormulaC22H17F3N6O3
Molecular Weight470.41 g/mol
Exact Mass470.13
IUPAC Name4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
SMILESC[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)nc3C2)no1
InChIInChI=1S/C22H17F3N6O3/c1-10(6-16(32)20-11-2-5-19(33)30-21(11)27-9-26-20)17-8-15(31-34-17)14-7-13-12(28-14)3-4-18(29-13)22(23,24)25/h3-4,8-10H,2,5-7H2,1H3,(H,26,27,30,33)/t10-/m0/s1
InChIKeyAUTCKTORGFMNDW-JTQLQIEISA-N
XLogP3.82
TPSA123.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182547) is 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3ccc(C(F)(F)F)nc3C2)no1.
What is the InChIKey of 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is AUTCKTORGFMNDW-JTQLQIEISA-N. The full InChI is InChI=1S/C22H17F3N6O3/c1-10(6-16(32)20-11-2-5-19(33)30-21(11)27-9-26-20)17-8-15(31-34-17)14-7-13-12(28-14)3-4-18(29-13)22(23,24)25/h3-4,8-10H,2,5-7H2,1H3,(H,26,27,30,33)/t10-/m0/s1.
What are the key properties of 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?
4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 470.41 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-[3-[5-(trifluoromethyl)-3H-pyrrolo[3,2-b]pyridin-2-yl]-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).