(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

C25H25F6N7O2 — CID 171097546

About (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 171097546) has the molecular formula C25H25F6N7O2 and a molecular weight of 569.51 g/mol. Its IUPAC name is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 171097546
• Molecular Formula: C25H25F6N7O2
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.20
• IUPAC Name: (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)CN1NNN=C1C(F)F
• InChI: InChI=1S/C25H25F6N7O2/c26-15-8-18(37(11-15)19(39)12-38-23(21(27)28)34-35-36-38)24(40)33-20(13-4-2-1-3-5-13)17-7-6-16(22(29)32-17)14-9-25(30,31)10-14/h1-7,14-15,18,20-21,35-36H,8-12H2,(H,33,40)/t15-,18+,20+/m1/s1
• InChIKey: LQKNDMRGFIYEHP-BPAFIMBUSA-N
• XLogP: 2.78
• TPSA: 101.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	3
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)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide (CID 171097546) is (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is O=C(N[C@@H](c1ccccc1)c1ccc(C2CC(F)(F)C2)c(F)n1)[C@@H]1C[C@@H](F)CN1C(=O)CN1NNN=C1C(F)F.

What is the InChIKey of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is LQKNDMRGFIYEHP-BPAFIMBUSA-N. The full InChI is InChI=1S/C25H25F6N7O2/c26-15-8-18(37(11-15)19(39)12-38-23(21(27)28)34-35-36-38)24(40)33-20(13-4-2-1-3-5-13)17-7-6-16(22(29)32-17)14-9-25(30,31)10-14/h1-7,14-15,18,20-21,35-36H,8-12H2,(H,33,40)/t15-,18+,20+/m1/s1.

What are the key properties of (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 569.51 g/mol, XLogP of 2.78, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(S)-[5-(3,3-difluorocyclobutyl)-6-fluoro-2-pyridinyl]-phenylmethyl]-1-[2-[5-(difluoromethyl)-2,3-dihydrotetrazol-1-yl]acetyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 171097546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).