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

C22H21N7O — CID 162690832

IUPACN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide
SMILESCc1cc(C#N)nc(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C22H21N7O/c1-13-8-16(11-23)26-22(25-13)28-7-6-14-9-15(2-4-19(14)28)21(30)27-18-10-17-3-5-20(18)29(17)12-24/h2,4,8-9,17-18,20H,3,5-7,10H2,1H3,(H,27,30)/t17-,18+,20+/m0/s1
InChIKeyUWMUYINEUBFGJS-NLWGTHIKSA-N
MW399.46 g/mol
LogP2.17
Rot. Bonds3

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

N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide (PubChem CID 162690832) has the molecular formula C22H21N7O and a molecular weight of 399.46 g/mol. Its IUPAC name is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide
PubChem CID162690832
Molecular FormulaC22H21N7O
Molecular Weight399.46 g/mol
Exact Mass399.18
IUPAC NameN-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide
SMILESCc1cc(C#N)nc(N2CCc3cc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)ccc32)n1
InChIInChI=1S/C22H21N7O/c1-13-8-16(11-23)26-22(25-13)28-7-6-14-9-15(2-4-19(14)28)21(30)27-18-10-17-3-5-20(18)29(17)12-24/h2,4,8-9,17-18,20H,3,5-7,10H2,1H3,(H,27,30)/t17-,18+,20+/m0/s1
InChIKeyUWMUYINEUBFGJS-NLWGTHIKSA-N
XLogP2.17
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.46
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide with MolForge

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Related Compounds

US8962609, Dmx-21
CID 56645633
US8962609, Dmx-8
CID 56646215
US8962609, Dmx-43
CID 56646629
US8962609, Dmx-44
CID 56646630
US8962609, Dmx-45
CID 56646631
US10343992, Example 239
CID 122590452
US10343992, Example 240
CID 122590522
US11572374, Example 5-13
CID 162690609
US11572374, Example 13-18
CID 162690679
US11572374, Example 5-15
CID 162690697
US11572374, Example 5-14
CID 162690744
US11572374, Example 5-7
CID 166027420

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-cyano-6-methylpyrimidin-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-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide (CID 162690832) is N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-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-cyano-6-methylpyrimidin-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-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide is Cc1cc(C#N)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-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide?
The InChIKey is UWMUYINEUBFGJS-NLWGTHIKSA-N. The full InChI is InChI=1S/C22H21N7O/c1-13-8-16(11-23)26-22(25-13)28-7-6-14-9-15(2-4-19(14)28)21(30)27-18-10-17-3-5-20(18)29(17)12-24/h2,4,8-9,17-18,20H,3,5-7,10H2,1H3,(H,27,30)/t17-,18+,20+/m0/s1.
What are the key properties of N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide?
N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-1-(4-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide has a molecular weight of 399.46 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 7 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-cyano-6-methylpyrimidin-2-yl)-2,3-dihydroindole-5-carboxamide is sourced from PubChem (CID 162690832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).