N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide

C21H19ClF2N6O3 — CID 44580049

About N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide (PubChem CID 44580049) has the molecular formula C21H19ClF2N6O3 and a molecular weight of 476.87 g/mol. Its IUPAC name is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide
• PubChem CID: 44580049
• Molecular Formula: C21H19ClF2N6O3
• Molecular Weight: 476.87 g/mol
• Exact Mass: 476.12
• IUPAC Name: N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide
• SMILES: C[C@@H](NC(=O)C1(O)CCC(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
• InChI: InChI=1S/C21H19ClF2N6O3/c1-10(26-20(32)21(33)4-3-13(31)8-21)18-16(24)5-11(9-25-18)14-6-12(22)7-15(23)17(14)19-27-29-30(2)28-19/h5-7,9-10,33H,3-4,8H2,1-2H3,(H,26,32)/t10-,21?/m1/s1
• InChIKey: ZBBWXOYIAMQXIU-KXPFFURISA-N
• XLogP: 2.53
• TPSA: 122.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.87
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide?

The IUPAC name of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide (CID 44580049) is N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide.

What is the SMILES notation for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide?

The canonical SMILES for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide is C[C@@H](NC(=O)C1(O)CCC(=O)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F.

What is the InChIKey of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide?

The InChIKey is ZBBWXOYIAMQXIU-KXPFFURISA-N. The full InChI is InChI=1S/C21H19ClF2N6O3/c1-10(26-20(32)21(33)4-3-13(31)8-21)18-16(24)5-11(9-25-18)14-6-12(22)7-15(23)17(14)19-27-29-30(2)28-19/h5-7,9-10,33H,3-4,8H2,1-2H3,(H,26,32)/t10-,21?/m1/s1.

What are the key properties of N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide?

N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide has a molecular weight of 476.87 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-1-hydroxy-3-oxocyclopentane-1-carboxamide is sourced from PubChem (CID 44580049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).