(2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

C28H35F2N7O2 — CID 165138574

About (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (PubChem CID 165138574) has the molecular formula C28H35F2N7O2 and a molecular weight of 539.63 g/mol. Its IUPAC name is (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• PubChem CID: 165138574
• Molecular Formula: C28H35F2N7O2
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.28
• IUPAC Name: (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide
• SMILES: CCN(CC)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1
• InChI: InChI=1S/C28H35F2N7O2/c1-5-35(6-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-10-8-7-9-11-19)22-13-12-21(18(3)4)27(30)32-22/h7-13,15,18,20,23,26H,5-6,14,16-17H2,1-4H3,(H,33,39)/t20-,23+,26+/m1/s1
• InChIKey: KULULFLLYSOPLS-SEIBCYHCSA-N
• XLogP: 3.63
• TPSA: 96.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide (CID 165138574) is (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is CCN(CC)c1cnn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)N[C@@H](c2ccccc2)c2ccc(C(C)C)c(F)n2)n1.

What is the InChIKey of (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

The InChIKey is KULULFLLYSOPLS-SEIBCYHCSA-N. The full InChI is InChI=1S/C28H35F2N7O2/c1-5-35(6-2)24-15-31-37(34-24)17-25(38)36-16-20(29)14-23(36)28(39)33-26(19-10-8-7-9-11-19)22-13-12-21(18(3)4)27(30)32-22/h7-13,15,18,20,23,26H,5-6,14,16-17H2,1-4H3,(H,33,39)/t20-,23+,26+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide has a molecular weight of 539.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[4-(diethylamino)triazol-2-yl]acetyl]-4-fluoro-N-[(S)-(6-fluoro-5-propan-2-yl-2-pyridinyl)-phenylmethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165138574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).