1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one

C25H21F3N4O5S — CID 161463414

About 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 161463414) has the molecular formula C25H21F3N4O5S and a molecular weight of 546.53 g/mol. Its IUPAC name is 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 161463414
• Molecular Formula: C25H21F3N4O5S
• Molecular Weight: 546.53 g/mol
• Exact Mass: 546.12
• IUPAC Name: 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1
• InChI: InChI=1S/C25H21F3N4O5S/c26-25(27,28)37-19-6-3-16(4-7-19)20-13-18(30-15-31-20)5-8-22(33)21-2-1-11-32(21)38(34,35)24-12-17-14-29-10-9-23(17)36-24/h3-4,6-7,9-10,12-15,21H,1-2,5,8,11H2/t21-/m0/s1
• InChIKey: WCCNKIKQXRHPDJ-NRFANRHFSA-N
• XLogP: 4.54
• TPSA: 115.49 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.53
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one (CID 161463414) is 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(OC(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1cc2cnccc2o1.

What is the InChIKey of 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is WCCNKIKQXRHPDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C25H21F3N4O5S/c26-25(27,28)37-19-6-3-16(4-7-19)20-13-18(30-15-31-20)5-8-22(33)21-2-1-11-32(21)38(34,35)24-12-17-14-29-10-9-23(17)36-24/h3-4,6-7,9-10,12-15,21H,1-2,5,8,11H2/t21-/m0/s1.

What are the key properties of 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one?

1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 546.53 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-furo[3,2-c]pyridin-2-ylsulfonylpyrrolidin-2-yl]-3-[6-[4-(trifluoromethoxy)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 161463414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).