N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide

C21H19ClF4N6O2 — CID 44593650

About N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide

N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide (PubChem CID 44593650) has the molecular formula C21H19ClF4N6O2 and a molecular weight of 498.87 g/mol. Its IUPAC name is N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide.

Molecular Properties

• Compound Name: N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide
• PubChem CID: 44593650
• Molecular Formula: C21H19ClF4N6O2
• Molecular Weight: 498.87 g/mol
• Exact Mass: 498.12
• IUPAC Name: N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide
• SMILES: CC(NC(=O)C1(O)CCC(F)(F)C1)c1ncc(-c2cc(Cl)cc(F)c2-c2nnn(C)n2)cc1F
• InChI: InChI=1S/C21H19ClF4N6O2/c1-10(28-19(33)20(34)3-4-21(25,26)9-20)17-15(24)5-11(8-27-17)13-6-12(22)7-14(23)16(13)18-29-31-32(2)30-18/h5-8,10,34H,3-4,9H2,1-2H3,(H,28,33)
• InChIKey: HOUDLJVCDPVQIU-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 105.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.87
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide (CID 44593650) is N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide.

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

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

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

The InChIKey is HOUDLJVCDPVQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF4N6O2/c1-10(28-19(33)20(34)3-4-21(25,26)9-20)17-15(24)5-11(8-27-17)13-6-12(22)7-14(23)16(13)18-29-31-32(2)30-18/h5-8,10,34H,3-4,9H2,1-2H3,(H,28,33).

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

N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide has a molecular weight of 498.87 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-3-fluoro-2-pyridinyl]ethyl]-3,3-difluoro-1-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 44593650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).