1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

C23H20ClF3N4O3S — CID 149266470

About 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one

1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (PubChem CID 149266470) has the molecular formula C23H20ClF3N4O3S and a molecular weight of 524.95 g/mol. Its IUPAC name is 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• PubChem CID: 149266470
• Molecular Formula: C23H20ClF3N4O3S
• Molecular Weight: 524.95 g/mol
• Exact Mass: 524.09
• IUPAC Name: 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one
• SMILES: O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)nc1
• InChI: InChI=1S/C23H20ClF3N4O3S/c24-22-10-8-18(13-28-22)35(33,34)31-11-1-2-20(31)21(32)9-7-17-12-19(30-14-29-17)15-3-5-16(6-4-15)23(25,26)27/h3-6,8,10,12-14,20H,1-2,7,9,11H2/t20-/m0/s1
• InChIKey: XQFWKFLVURHTTF-FQEVSTJZSA-N
• XLogP: 4.57
• TPSA: 93.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.95
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The IUPAC name of 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one (CID 149266470) is 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one.

What is the SMILES notation for 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The canonical SMILES for 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is O=C(CCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)nc1.

What is the InChIKey of 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

The InChIKey is XQFWKFLVURHTTF-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H20ClF3N4O3S/c24-22-10-8-18(13-28-22)35(33,34)31-11-1-2-20(31)21(32)9-7-17-12-19(30-14-29-17)15-3-5-16(6-4-15)23(25,26)27/h3-6,8,10,12-14,20H,1-2,7,9,11H2/t20-/m0/s1.

What are the key properties of 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one?

1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one has a molecular weight of 524.95 g/mol, XLogP of 4.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]pyrrolidin-2-yl]-3-[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]propan-1-one is sourced from PubChem (CID 149266470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).