5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

C38H40F6N10 — CID 158350898

About 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine

5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 158350898) has the molecular formula C38H40F6N10 and a molecular weight of 750.80 g/mol. Its IUPAC name is 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 158350898
• Molecular Formula: C38H40F6N10
• Molecular Weight: 750.80 g/mol
• Exact Mass: 750.33
• IUPAC Name: 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine
• SMILES: [C-]#[N+]C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.[C-]#[N+]C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1
• InChI: InChI=1S/2C19H20F3N5/c2*1-9(2)27-16(17-12-5-11(24-3)6-13(12)17)7-15(26-27)10-4-14(19(20,21)22)18(23)25-8-10/h2*4,7-9,11-13,17H,5-6H2,1-2H3,(H2,23,25)/t2*11?,12-,13+,17?
• InChIKey: GSHPKMMLNLJGJJ-XIAMVCEBSA-N
• XLogP: 9.08
• TPSA: 122.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	750.80
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine (CID 158350898) is 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is [C-]#[N+]C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.[C-]#[N+]C1C[C@@H]2C(c3cc(-c4cnc(N)c(C(F)(F)F)c4)nn3C(C)C)[C@@H]2C1.

What is the InChIKey of 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

The InChIKey is GSHPKMMLNLJGJJ-XIAMVCEBSA-N. The full InChI is InChI=1S/2C19H20F3N5/c2*1-9(2)27-16(17-12-5-11(24-3)6-13(12)17)7-15(26-27)10-4-14(19(20,21)22)18(23)25-8-10/h2*4,7-9,11-13,17H,5-6H2,1-2H3,(H2,23,25)/t2*11?,12-,13+,17?.

What are the key properties of 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine?

5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 750.80 g/mol, XLogP of 9.08, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R,5S)-3-isocyano-6-bicyclo[3.1.0]hexanyl]-1-propan-2-ylpyrazol-3-yl]-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 158350898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).