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

C21H19F3N6O — CID 166027420

IUPACN-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
SMILESN#CN1C2CCC1C(NC(=O)c1ccc3c(c1)CCN3c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)18-5-7-26-20(28-18)29-8-6-12-9-13(1-3-16(12)29)19(31)27-15-10-14-2-4-17(15)30(14)11-25/h1,3,5,7,9,14-15,17H,2,4,6,8,10H2,(H,27,31)
InChIKeyLCDZDSVASRZATM-UHFFFAOYSA-N
MW428.42 g/mol
LogP3.01
Rot. Bonds3

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

N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide (PubChem CID 166027420) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
PubChem CID166027420
Molecular FormulaC21H19F3N6O
Molecular Weight428.42 g/mol
Exact Mass428.16
IUPAC NameN-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide
SMILESN#CN1C2CCC1C(NC(=O)c1ccc3c(c1)CCN3c1nccc(C(F)(F)F)n1)C2
InChIInChI=1S/C21H19F3N6O/c22-21(23,24)18-5-7-26-20(28-18)29-8-6-12-9-13(1-3-16(12)29)19(31)27-15-10-14-2-4-17(15)30(14)11-25/h1,3,5,7,9,14-15,17H,2,4,6,8,10H2,(H,27,31)
InChIKeyLCDZDSVASRZATM-UHFFFAOYSA-N
XLogP3.01
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
The IUPAC name of N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide (CID 166027420) is N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide.
What is the SMILES notation for N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
The canonical SMILES for N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide is N#CN1C2CCC1C(NC(=O)c1ccc3c(c1)CCN3c1nccc(C(F)(F)F)n1)C2.
What is the InChIKey of N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
The InChIKey is LCDZDSVASRZATM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c22-21(23,24)18-5-7-26-20(28-18)29-8-6-12-9-13(1-3-16(12)29)19(31)27-15-10-14-2-4-17(15)30(14)11-25/h1,3,5,7,9,14-15,17H,2,4,6,8,10H2,(H,27,31).
What are the key properties of N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide?
N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide has a molecular weight of 428.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-cyano-7-azabicyclo[2.2.1]heptan-2-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 166027420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).