(2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

C24H26F3N7O2 — CID 165139385

About (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (PubChem CID 165139385) has the molecular formula C24H26F3N7O2 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• PubChem CID: 165139385
• Molecular Formula: C24H26F3N7O2
• Molecular Weight: 501.51 g/mol
• Exact Mass: 501.21
• IUPAC Name: (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide
• SMILES: CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nnnc2C(F)F)c2ccccc2)nc1
• InChI: InChI=1S/C24H26F3N7O2/c1-14(2)16-8-9-18(28-11-16)21(15-6-4-3-5-7-15)29-24(36)19-10-17(25)12-33(19)20(35)13-34-23(22(26)27)30-31-32-34/h3-9,11,14,17,19,21-22H,10,12-13H2,1-2H3,(H,29,36)/t17-,19+,21+/m1/s1
• InChIKey: BVQVBBMLVMHROT-LMNJBCLMSA-N
• XLogP: 2.97
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.51
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide (CID 165139385) is (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is CC(C)c1ccc([C@@H](NC(=O)[C@@H]2C[C@@H](F)CN2C(=O)Cn2nnnc2C(F)F)c2ccccc2)nc1.

What is the InChIKey of (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

The InChIKey is BVQVBBMLVMHROT-LMNJBCLMSA-N. The full InChI is InChI=1S/C24H26F3N7O2/c1-14(2)16-8-9-18(28-11-16)21(15-6-4-3-5-7-15)29-24(36)19-10-17(25)12-33(19)20(35)13-34-23(22(26)27)30-31-32-34/h3-9,11,14,17,19,21-22H,10,12-13H2,1-2H3,(H,29,36)/t17-,19+,21+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide has a molecular weight of 501.51 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[5-(difluoromethyl)tetrazol-1-yl]acetyl]-4-fluoro-N-[(S)-phenyl-(5-propan-2-yl-2-pyridinyl)methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 165139385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).