(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

C22H19ClF3N5O3S — CID 87173100

About (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide

(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 87173100) has the molecular formula C22H19ClF3N5O3S and a molecular weight of 525.94 g/mol. Its IUPAC name is (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 87173100
• Molecular Formula: C22H19ClF3N5O3S
• Molecular Weight: 525.94 g/mol
• Exact Mass: 525.08
• IUPAC Name: (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)nc1
• InChI: InChI=1S/C22H19ClF3N5O3S/c23-20-8-7-17(12-27-20)35(33,34)31-9-1-2-19(31)21(32)28-11-16-10-18(30-13-29-16)14-3-5-15(6-4-14)22(24,25)26/h3-8,10,12-13,19H,1-2,9,11H2,(H,28,32)/t19-/m0/s1
• InChIKey: ZYRBQGHPBJJWKJ-IBGZPJMESA-N
• XLogP: 3.68
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.94
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
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 (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide (CID 87173100) is (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)cc2)ncn1)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)nc1.

What is the InChIKey of (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is ZYRBQGHPBJJWKJ-IBGZPJMESA-N. The full InChI is InChI=1S/C22H19ClF3N5O3S/c23-20-8-7-17(12-27-20)35(33,34)31-9-1-2-19(31)21(32)28-11-16-10-18(30-13-29-16)14-3-5-15(6-4-14)22(24,25)26/h3-8,10,12-13,19H,1-2,9,11H2,(H,28,32)/t19-/m0/s1.

What are the key properties of (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide?

(2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 525.94 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(6-chloro-3-pyridinyl)sulfonyl]-N-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 87173100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).