4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

C22H17ClFN5O3 — CID 58182637

About 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one

4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (PubChem CID 58182637) has the molecular formula C22H17ClFN5O3 and a molecular weight of 453.86 g/mol. Its IUPAC name is 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 58182637
• Molecular Formula: C22H17ClFN5O3
• Molecular Weight: 453.86 g/mol
• Exact Mass: 453.10
• IUPAC Name: 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C2=Nc3cc(Cl)c(F)cc3C2)no1
• InChI: InChI=1S/C22H17ClFN5O3/c1-10(4-18(30)21-12-2-3-20(31)28-22(12)26-9-25-21)19-8-17(29-32-19)16-6-11-5-14(24)13(23)7-15(11)27-16/h5,7-10H,2-4,6H2,1H3,(H,25,26,28,31)/t10-/m0/s1
• InChIKey: NRYVSIDBEXUXLT-JTQLQIEISA-N
• XLogP: 4.20
• TPSA: 110.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.86
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-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-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one (CID 58182637) is 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-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-(6-chloro-5-fluoro-3H-indol-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-(6-chloro-5-fluoro-3H-indol-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=Nc3cc(Cl)c(F)cc3C2)no1.

What is the InChIKey of 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NRYVSIDBEXUXLT-JTQLQIEISA-N. The full InChI is InChI=1S/C22H17ClFN5O3/c1-10(4-18(30)21-12-2-3-20(31)28-22(12)26-9-25-21)19-8-17(29-32-19)16-6-11-5-14(24)13(23)7-15(11)27-16/h5,7-10H,2-4,6H2,1H3,(H,25,26,28,31)/t10-/m0/s1.

What are the key properties of 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one?

4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 453.86 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-[3-(6-chloro-5-fluoro-3H-indol-2-yl)-1,2-oxazol-5-yl]butanoyl]-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 58182637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).