4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide

C20H16F5N3O4 — CID 176860481

About 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide

4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide (PubChem CID 176860481) has the molecular formula C20H16F5N3O4 and a molecular weight of 457.36 g/mol. Its IUPAC name is 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide
• PubChem CID: 176860481
• Molecular Formula: C20H16F5N3O4
• Molecular Weight: 457.36 g/mol
• Exact Mass: 457.11
• IUPAC Name: 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide
• SMILES: COc1c(C23C[C@H](C(F)(F)F)CC2(C(=O)Nc2ccnc(C(N)=O)c2)O3)ccc(F)c1F
• InChI: InChI=1S/C20H16F5N3O4/c1-31-15-11(2-3-12(21)14(15)22)18-7-9(20(23,24)25)8-19(18,32-18)17(30)28-10-4-5-27-13(6-10)16(26)29/h2-6,9H,7-8H2,1H3,(H2,26,29)(H,27,28,30)/t9-,18?,19?/m0/s1
• InChIKey: CRMMNYOOWXVCLY-ZOVMTENMSA-N
• XLogP: 3.04
• TPSA: 106.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.36
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide?

The IUPAC name of 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide (CID 176860481) is 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide.

What is the SMILES notation for 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide?

The canonical SMILES for 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide is COc1c(C23C[C@H](C(F)(F)F)CC2(C(=O)Nc2ccnc(C(N)=O)c2)O3)ccc(F)c1F.

What is the InChIKey of 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide?

The InChIKey is CRMMNYOOWXVCLY-ZOVMTENMSA-N. The full InChI is InChI=1S/C20H16F5N3O4/c1-31-15-11(2-3-12(21)14(15)22)18-7-9(20(23,24)25)8-19(18,32-18)17(30)28-10-4-5-27-13(6-10)16(26)29/h2-6,9H,7-8H2,1H3,(H2,26,29)(H,27,28,30)/t9-,18?,19?/m0/s1.

What are the key properties of 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide?

4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide has a molecular weight of 457.36 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3S)-5-(3,4-difluoro-2-methoxyphenyl)-3-(trifluoromethyl)-6-oxabicyclo[3.1.0]hexane-1-carbonyl]amino]pyridine-2-carboxamide is sourced from PubChem (CID 176860481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).