N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide

C21H19FN6O — CID 162690679

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide
SMILESCc1ccnc(-n2ccc3c(F)c(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C21H19FN6O/c1-12-6-8-24-21(25-12)27-9-7-14-17(27)5-3-15(19(14)22)20(29)26-16-10-13-2-4-18(16)28(13)11-23/h3,5-9,13,16,18H,2,4,10H2,1H3,(H,26,29)/t13-,16+,18+/m0/s1
InChIKeyXVIYEBRUSZFALO-FDQGKXFDSA-N
MW390.42 g/mol
LogP2.68
Rot. Bonds3

About N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide (PubChem CID 162690679) has the molecular formula C21H19FN6O and a molecular weight of 390.42 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide
PubChem CID162690679
Molecular FormulaC21H19FN6O
Molecular Weight390.42 g/mol
Exact Mass390.16
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide
SMILESCc1ccnc(-n2ccc3c(F)c(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C21H19FN6O/c1-12-6-8-24-21(25-12)27-9-7-14-17(27)5-3-15(19(14)22)20(29)26-16-10-13-2-4-18(16)28(13)11-23/h3,5-9,13,16,18H,2,4,10H2,1H3,(H,26,29)/t13-,16+,18+/m0/s1
InChIKeyXVIYEBRUSZFALO-FDQGKXFDSA-N
XLogP2.68
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.42
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide?
The IUPAC name of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide (CID 162690679) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide.
What is the SMILES notation for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide?
The canonical SMILES for N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide is Cc1ccnc(-n2ccc3c(F)c(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]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide?
The InChIKey is XVIYEBRUSZFALO-FDQGKXFDSA-N. The full InChI is InChI=1S/C21H19FN6O/c1-12-6-8-24-21(25-12)27-9-7-14-17(27)5-3-15(19(14)22)20(29)26-16-10-13-2-4-18(16)28(13)11-23/h3,5-9,13,16,18H,2,4,10H2,1H3,(H,26,29)/t13-,16+,18+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide has a molecular weight of 390.42 g/mol, XLogP of 2.68, 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]-4-fluoro-1-(4-methylpyrimidin-2-yl)indole-5-carboxamide is sourced from PubChem (CID 162690679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).