5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one

C23H20F3N5O3 — CID 177138406

About 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one

5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one (PubChem CID 177138406) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one
• PubChem CID: 177138406
• Molecular Formula: C23H20F3N5O3
• Molecular Weight: 471.44 g/mol
• Exact Mass: 471.15
• IUPAC Name: 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one
• SMILES: COc1nc2c(C3=C=C(C(F)(F)F)C3)nc([C@H]3CCO[C@@H](c4ccc(=O)[nH]c4)C3)nc2nc1C
• InChI: InChI=1S/C23H20F3N5O3/c1-11-22(33-2)30-19-18(14-7-15(8-14)23(24,25)26)29-20(31-21(19)28-11)12-5-6-34-16(9-12)13-3-4-17(32)27-10-13/h3-4,10,12,16H,5-7,9H2,1-2H3,(H,27,32)/t12-,16+/m0/s1
• InChIKey: BYDIVWZQHWAPLY-BLLLJJGKSA-N
• XLogP: 3.94
• TPSA: 102.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.44
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one?

The IUPAC name of 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one (CID 177138406) is 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one?

The canonical SMILES for 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one is COc1nc2c(C3=C=C(C(F)(F)F)C3)nc([C@H]3CCO[C@@H](c4ccc(=O)[nH]c4)C3)nc2nc1C.

What is the InChIKey of 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one?

The InChIKey is BYDIVWZQHWAPLY-BLLLJJGKSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-11-22(33-2)30-19-18(14-7-15(8-14)23(24,25)26)29-20(31-21(19)28-11)12-5-6-34-16(9-12)13-3-4-17(32)27-10-13/h3-4,10,12,16H,5-7,9H2,1-2H3,(H,27,32)/t12-,16+/m0/s1.

What are the key properties of 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one?

5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one has a molecular weight of 471.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S)-4-[6-methoxy-7-methyl-4-[3-(trifluoromethyl)cyclobuta-1,2-dien-1-yl]pteridin-2-yl]oxan-2-yl]-1H-pyridin-2-one is sourced from PubChem (CID 177138406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).