N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide

C22H21F3N6O — CID 162690744

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide (PubChem CID 162690744) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
• PubChem CID: 162690744
• Molecular Formula: C22H21F3N6O
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.17
• IUPAC Name: N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
• SMILES: Cc1cc(C(F)(F)F)nc(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
• InChI: InChI=1S/C22H21F3N6O/c1-12-8-19(22(23,24)25)29-21(27-12)30-7-6-13-9-14(2-4-17(13)30)20(32)28-16-10-15-3-5-18(16)31(15)11-26/h2,4,8-9,15-16,18H,3,5-7,10H2,1H3,(H,28,32)/t15-,16+,18+/m0/s1
• InChIKey: YIGKHWPJUSGKRA-LZLYRXPVSA-N
• XLogP: 3.31
• TPSA: 85.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	3.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?

The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide (CID 162690744) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide.

What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?

The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide is Cc1cc(C(F)(F)F)nc(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1.

What is the InChIKey of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?

The InChIKey is YIGKHWPJUSGKRA-LZLYRXPVSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-12-8-19(22(23,24)25)29-21(27-12)30-7-6-13-9-14(2-4-17(13)30)20(32)28-16-10-15-3-5-18(16)31(15)11-26/h2,4,8-9,15-16,18H,3,5-7,10H2,1H3,(H,28,32)/t15-,16+,18+/m0/s1.

What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 162690744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).