2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine

C27H31F2N3O2S — CID 58199766

About 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine (PubChem CID 58199766) has the molecular formula C27H31F2N3O2S and a molecular weight of 499.63 g/mol. Its IUPAC name is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine.

Molecular Properties

• Compound Name: 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine
• PubChem CID: 58199766
• Molecular Formula: C27H31F2N3O2S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.21
• IUPAC Name: 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine
• SMILES: CS(=O)(=O)C(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCNC1
• InChI: InChI=1S/C27H31F2N3O2S/c1-35(33,34)25(16-21-8-10-30-18-21)15-19-4-2-6-22(12-19)26-9-11-31-27(32-26)7-3-5-20-13-23(28)17-24(29)14-20/h2,4,6,9,11-14,17,21,25,30H,3,5,7-8,10,15-16,18H2,1H3/t21-,25?/m1/s1
• InChIKey: JNBOIYUDFQDOGB-JGKWMGOWSA-N
• XLogP: 4.55
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine?

The IUPAC name of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine (CID 58199766) is 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine.

What is the SMILES notation for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine?

The canonical SMILES for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine is CS(=O)(=O)C(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C[C@H]1CCNC1.

What is the InChIKey of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine?

The InChIKey is JNBOIYUDFQDOGB-JGKWMGOWSA-N. The full InChI is InChI=1S/C27H31F2N3O2S/c1-35(33,34)25(16-21-8-10-30-18-21)15-19-4-2-6-22(12-19)26-9-11-31-27(32-26)7-3-5-20-13-23(28)17-24(29)14-20/h2,4,6,9,11-14,17,21,25,30H,3,5,7-8,10,15-16,18H2,1H3/t21-,25?/m1/s1.

What are the key properties of 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine?

2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine has a molecular weight of 499.63 g/mol, XLogP of 4.55, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(3,5-difluorophenyl)propyl]-4-[3-[2-methylsulfonyl-3-[(3R)-pyrrolidin-3-yl]propyl]phenyl]pyrimidine is sourced from PubChem (CID 58199766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).