(1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

C28H26F4N4O2 — CID 138466762

About (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide

(1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (PubChem CID 138466762) has the molecular formula C28H26F4N4O2 and a molecular weight of 526.53 g/mol. Its IUPAC name is (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

Molecular Properties

• Compound Name: (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
• PubChem CID: 138466762
• Molecular Formula: C28H26F4N4O2
• Molecular Weight: 526.53 g/mol
• Exact Mass: 526.20
• IUPAC Name: (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide
• SMILES: Cc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3ccc(C(F)(F)F)cc3F)C3CC3)C[C@H]3C#C[C@H]32)c(NC2CC2)cn1
• InChI: InChI=1S/C28H26F4N4O2/c1-14-10-20(22(13-33-14)34-18-6-7-18)27(38)36-23-9-4-16(23)11-24(36)26(37)35-25(15-2-3-15)19-8-5-17(12-21(19)29)28(30,31)32/h5,8,10,12-13,15-16,18,23-25,34H,2-3,6-7,11H2,1H3,(H,35,37)/t16-,23-,24-,25-/m1/s1
• InChIKey: YQOWRFNREJLNPX-YIVRPQLRSA-N
• XLogP: 4.61
• TPSA: 74.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

The IUPAC name of (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide (CID 138466762) is (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide.

What is the SMILES notation for (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

The canonical SMILES for (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is Cc1cc(C(=O)N2[C@@H](C(=O)N[C@@H](c3ccc(C(F)(F)F)cc3F)C3CC3)C[C@H]3C#C[C@H]32)c(NC2CC2)cn1.

What is the InChIKey of (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

The InChIKey is YQOWRFNREJLNPX-YIVRPQLRSA-N. The full InChI is InChI=1S/C28H26F4N4O2/c1-14-10-20(22(13-33-14)34-18-6-7-18)27(38)36-23-9-4-16(23)11-24(36)26(37)35-25(15-2-3-15)19-8-5-17(12-21(19)29)28(30,31)32/h5,8,10,12-13,15-16,18,23-25,34H,2-3,6-7,11H2,1H3,(H,35,37)/t16-,23-,24-,25-/m1/s1.

What are the key properties of (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide?

(1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide has a molecular weight of 526.53 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,5S)-2-[5-(cyclopropylamino)-2-methylpyridine-4-carbonyl]-N-[(R)-cyclopropyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-azabicyclo[3.2.0]hept-6-yne-3-carboxamide is sourced from PubChem (CID 138466762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).